tert-butyl (3S,4S)-3-amino-4-phenylpyrrolidine-1-carboxylate

• ChemBase ID: 76101
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: N1(C[C@H](c2ccccc2)[C@@H](C1)N)C(=O)OC(C)(C)C
• Canonical SMILES: N[C@@H]1CN(C[C@@H]1c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-9-12(13(16)10-17)11-7-5-4-6-8-11/h4-8,12-13H,9-10,16H2,1-3H3/t12-,13-/m1/s1
• InChIKey: UEGLRNLEEDBVTH-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S,4S)-3-amino-4-phenylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S,4S)-3-amino-4-phenylpyrrolidine-1-carboxylate
• Synonyms: (+/-)-trans-tert-Butyl 3-amino-4-phenylpyrrolidine-1-carboxylate; (+/-)-trans-3-Amino-4-phenylpyrrolidine, N1-BOC protected

Database IDs

• PubChem SID: 162104358
• PubChem CID: 26369388

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0464697
• LogD (pH = 7.4): 0.27638957
• Log P: 1.8546602
• Molar Refractivity: 74.7163 cm^3
• Polarizability: 29.598095 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant