Cas no 215918-21-1 (tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate)

Tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate is a chiral pyrrolidine derivative featuring a tert-butyloxycarbonyl (Boc) protecting group and a hydroxymethyl substituent. The 4,4-difluoro modification enhances its utility in medicinal chemistry by improving metabolic stability and influencing conformational properties. The Boc group facilitates selective deprotection under mild acidic conditions, making it valuable in peptide and small-molecule synthesis. The hydroxymethyl functionality offers a versatile handle for further derivatization. Its stereochemical purity (2S-configuration) ensures consistency in asymmetric synthesis applications. This compound is particularly useful in the development of fluorinated bioactive molecules, where its structural features contribute to enhanced binding affinity and pharmacokinetic properties.
tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate structure
215918-21-1 structure
Product Name:tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CAS No:215918-21-1
MF:C10H17F2NO3
MW:237.243690252304
MDL:MFCD12755205
CID:1077257
PubChem ID:20648576
Update Time:2025-05-21

tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate Chemical and Physical Properties

Names and Identifiers

    • (S)-tert-Butyl 4,4-difluoro-2-(hydroxymethyl)-pyrrolidine-1-carboxylate
    • tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
    • (S)-4,4-difluoro-2-hydroxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester
    • AS-39661
    • 215918-21-1
    • (2S)-4,4-Difluoro-2-(Hydroxymethyl)pyrrolidine
    • AKOS015950312
    • 4,4-Difluoro-2-(S)-hydroxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester
    • AKOS015841243
    • EN300-4773825
    • (S)-tert-Butyl4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
    • MFCD12755205
    • DTXSID00609254
    • (S)-1-Boc-2-(hydroxymethyl)-4,4-difluoropyrrolidine, AldrichCPR
    • tert-butyl (25)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
    • (S)-tert-Butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
    • A879009
    • CS-0036170
    • SCHEMBL703952
    • (2S)-4,4-Difluoro-1-Boc-2-(hydroxymethyl)pyrrolidine
    • W-206655
    • MDL： MFCD12755205
    • Inchi： 1S/C10H17F2NO3/c1-9(2,3)16-8(15)13-6-10(11,12)4-7(13)5-14/h7,14H,4-6H2,1-3H3/t7-/m0/s1
    • InChI Key： KQLZXWXCBWPDAD-ZETCQYMHSA-N
    • SMILES： FC1(CN(C(=O)OC(C)(C)C)[C@H](CO)C1)F

Computed Properties

  • Exact Mass: 237.11800
  • Monoisotopic Mass: 237.118
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 4
  • Complexity: 276
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 49.8A^2
  • XLogP3: 1.3

Experimental Properties

  • Density: 1.21
  • Boiling Point: 293.4°C at 760 mmHg
  • Flash Point: 131.3°C
  • Refractive Index: 1.465
  • PSA: 49.77000
  • LogP: 1.56130

tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate Customs Data

  • HS CODE：2933990090
  • Customs Data：

    China Customs Code:

    2933990090

    Overview:

    2933990090. Other heterocyclic compounds containing only nitrogen heteroatoms. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

    Summary:

    2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate Pricemore >>

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abcr
AB455183-1 g
(S)-tert-Butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate, 95%; .
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abcr
AB455183-5 g
(S)-tert-Butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate, 95%; .
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abcr
AB455183-10 g
(S)-tert-Butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate, 95%; .
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tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate Production Method

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