(3S,4R)-1-[(tert-butoxy)carbonyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 76090
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: N1(C(=O)OC(C)(C)C)C[C@@H](C(=O)O)[C@@H](C1)c1cnccc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)OC(C)(C)C
• InChI: InChI=1S/C15H20N2O4/c1-15(2,3)21-14(20)17-8-11(12(9-17)13(18)19)10-5-4-6-16-7-10/h4-7,11-12H,8-9H2,1-3H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: SJINPULFJCWKFE-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(tert-butoxy)carbonyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(tert-butoxycarbonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (+/-)-trans-1-(tert-Butoxycarbonyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

Database IDs

• PubChem SID: 162104363
• PubChem CID: 2762199

CALCULATED PROPERTIES

• Acid pKa: 4.0129
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.220337
• LogD (pH = 7.4): -1.8602
• Log P: 0.2894593
• Molar Refractivity: 75.7251 cm^3
• Polarizability: 29.580658 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant