(2S,4S)-1-[(tert-butoxy)carbonyl]-4-phenylpyrrolidine-2-carboxylic acid

• ChemBase ID: 39117
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: c1cc(ccc1)[C@H]1CN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1C[C@@H](C[C@H]1C(=O)O)c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-12(9-13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m1/s1
• InChIKey: JDAQDIQHICLYKH-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-phenylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-1-(tert-butoxycarbonyl)-4-phenylpyrrolidine-2-carboxylic acid
• Synonyms: Boc-(2S,4S)-4-phenyl-pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 96314-29-3
• MDL Number: MFCD01321010
• PubChem SID: 161002424
• PubChem CID: 2755978

CALCULATED PROPERTIES

• Acid pKa: 4.0457864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2192531
• LogD (pH = 7.4): -0.44739336
• Log P: 2.6848285
• Molar Refractivity: 77.626 cm^3
• Polarizability: 30.448713 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false