Cas no 828300-54-5 (1-Piperidinecarboxylicacid, 3-cyano-2-methyl-, 1,1-dimethylethyl ester, (2R,3S)-rel-)
828300-54-5 structure
Product Name:1-Piperidinecarboxylicacid, 3-cyano-2-methyl-, 1,1-dimethylethyl ester, (2R,3S)-rel-
CAS No:828300-54-5
MF:C12H20N2O2
MW:224.299403190613
CID:716057
Update Time:2024-02-03
1-Piperidinecarboxylicacid, 3-cyano-2-methyl-, 1,1-dimethylethyl ester, (2R,3S)-rel- Chemical and Physical Properties
Names and Identifiers
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- 1-Piperidinecarboxylicacid, 3-cyano-2-methyl-, 1,1-dimethylethyl ester, (2R,3S)-rel-
- 1-Piperidinecarboxylicacid,3-cyano-2-methyl-,1,1-dimethylethylester,(2R,3S)-rel-(9CI)
- 1-Piperidinecarboxylic acid, 3-cyano-2-methyl-, 1,1-dimethylethyl ester, (2R,3S)-rel-
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- Inchi： 1S/C12H20N2O2/c1-9-10(8-13)6-5-7-14(9)11(15)16-12(2,3)4/h9-10H,5-7H2,1-4H3/t9-,10-/m1/s1
- InChI Key： HWOZEZOUTHQHSW-NXEZZACHSA-N
- SMILES： N1(C(OC(C)(C)C)=O)CCC[C@H](C#N)[C@H]1C
Computed Properties
- Exact Mass: 224.152
- Monoisotopic Mass: 224.152
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 2
- Complexity: 311
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 53.3A^2
Experimental Properties
- Density: 1.05±0.1 g/cm3(Predicted)
- Melting Point: 69 °C
- Boiling Point: 333.0±35.0 °C(Predicted)
- pka: -3.36±0.60(Predicted)
1-Piperidinecarboxylicacid, 3-cyano-2-methyl-, 1,1-dimethylethyl ester, (2R,3S)-rel- Related Literature
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Jianyao Huang,Dong Gao,Zhihui Chen,Weifeng Zhang Polym. Chem., 2021,12, 2471-2480
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
828300-54-5 (1-Piperidinecarboxylicacid, 3-cyano-2-methyl-, 1,1-dimethylethyl ester, (2R,3S)-rel-) Related Products
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