tert-butyl N-[(3S,4R)-4-(2-chlorophenyl)pyrrolidin-3-yl]carbamate

• ChemBase ID: 799963
• Molecular Formular: C15H21ClN2O2
• Molecular Mass: 296.79244
• Monoisotopic Mass: 296.1291556
• SMILES: N(C(=O)OC(C)(C)C)[C@@H]1CNC[C@H]1c1c(cccc1)Cl
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CNC[C@H]1c1ccccc1Cl
• InChI: InChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-13-9-17-8-11(13)10-6-4-5-7-12(10)16/h4-7,11,13,17H,8-9H2,1-3H3,(H,18,19)/t11-,13+/m0/s1
• InChIKey: XOPYEMPDULVZJT-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3S,4R)-4-(2-chlorophenyl)pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3S,4R)-4-(2-chlorophenyl)pyrrolidin-3-yl]carbamate
• Synonyms: tert-butyl (3S,4R)-4-(2-chlorophenyl)pyrrolidin-3-ylcarbamate

Database IDs

• CAS Number: 1260617-72-8

CALCULATED PROPERTIES

• Acid pKa: 13.748397
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.54692763
• LogD (pH = 7.4): 0.21617073
• Log P: 2.6676092
• Molar Refractivity: 79.399 cm^3
• Polarizability: 31.472355 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee