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

• ChemBase ID: 76089
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: N1(C(=O)OC(C)(C)C)C[C@@H](C(=O)O)[C@@H](C1)c1ccccc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: KEWYECRQALNJJM-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(tert-butoxy)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: 1-[(tert-Butyl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid; (±)-trans-N-Boc-4-phenylpyrrolidine-3-carboxylic acid; (3S,4R)-1-(TERT-BUTOXYCARBONYL)-4-PHENYLPYRROLIDINE-3-CARBOXYLIC ACID; (+/-)-反-N-Boc-4-苯基吡咯烷-3-羧酸

Database IDs

• CAS Number: 884048-45-7
• MDL Number: MFCD02089475
• PubChem SID: 162041007
• PubChem CID: 2762094

CALCULATED PROPERTIES

• Acid pKa: 4.448699
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2867101
• LogD (pH = 7.4): -0.4764507
• Log P: 2.3735409
• Molar Refractivity: 77.882 cm^3
• Polarizability: 30.448608 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%; 98%