(3R,4S)-1-[(tert-butoxy)carbonyl]-4-(2-chlorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 76093
• Molecular Formular: C16H20ClNO4
• Molecular Mass: 325.7873
• Monoisotopic Mass: 325.10808581
• SMILES: N1(C(=O)OC(C)(C)C)C[C@H](C(=O)O)[C@H](C1)c1ccccc1Cl
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)c1ccccc1Cl)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C16H20ClNO4/c1-16(2,3)22-15(21)18-8-11(12(9-18)14(19)20)10-6-4-5-7-13(10)17/h4-7,11-12H,8-9H2,1-3H3,(H,19,20)/t11-,12+/m1/s1
• InChIKey: PGJXFBYJBMDMRZ-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[(tert-butoxy)carbonyl]-4-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3R,4S)-1-(tert-butoxycarbonyl)-4-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
• Synonyms: 1-[(tert-Butyl)oxycarbonyl]-4-(2-chlorophenyl)pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD01862544
• PubChem SID: 162041010
• PubChem CID: 44828611

CALCULATED PROPERTIES

• Acid pKa: 4.2704167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7253021
• LogD (pH = 7.4): -0.006746596
• Log P: 2.9775856
• Molar Refractivity: 82.6868 cm^3
• Polarizability: 32.361584 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true