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

• ChemBase ID: 297967
• Molecular Formular: C16H20N2O6
• Molecular Mass: 336.3398
• Monoisotopic Mass: 336.13213637
• SMILES: CC(C)(C)OC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H20N2O6/c1-16(2,3)24-15(21)17-8-12(13(9-17)14(19)20)10-5-4-6-11(7-10)18(22)23/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: PNIVAHKGWKAAIG-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06659277
• PubChem SID: 180683498
• PubChem CID: 2762133

CALCULATED PROPERTIES

• Acid pKa: 3.769245
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5816204
• LogD (pH = 7.4): -0.9627118
• Log P: 2.313525
• Molar Refractivity: 84.2025 cm^3
• Polarizability: 32.415646 Å^3
• Polar Surface Area: 109.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%