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

• ChemBase ID: 297995
• Molecular Formular: C16H20ClNO4
• Molecular Mass: 325.7873
• Monoisotopic Mass: 325.10808581
• SMILES: CC(C)(C)OC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc(cc1)Cl)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H20ClNO4/c1-16(2,3)22-15(21)18-8-12(13(9-18)14(19)20)10-4-6-11(17)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: NSBYJYHHDUOADW-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(tert-butoxy)carbonyl]-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(tert-butoxycarbonyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (±)-trans-N-Boc-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid; (+/-)-反式-N-Boc-4-(4-氯苯基)吡咯烷-3-羧酸

Database IDs

• MDL Number: MFCD02089477
• PubChem SID: 180683526
• PubChem CID: 2762112

CALCULATED PROPERTIES

• Acid pKa: 4.2706532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7255243
• LogD (pH = 7.4): -0.0065776417
• Log P: 2.9775856
• Molar Refractivity: 82.6868 cm^3
• Polarizability: 32.35834 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%