tert-butyl N-[(3S)-1-(2-nitrophenyl)pyrrolidin-3-yl]carbamate

• ChemBase ID: 288762
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: O=C(OC(C)(C)C)N[C@@H]1CN(c2ccccc2[N+](=O)[O-])CC1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CCN(C1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C15H21N3O4/c1-15(2,3)22-14(19)16-11-8-9-17(10-11)12-6-4-5-7-13(12)18(20)21/h4-7,11H,8-10H2,1-3H3,(H,16,19)/t11-/m0/s1
• InChIKey: ASGSCQCZBVODJB-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3S)-1-(2-nitrophenyl)pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3S)-1-(2-nitrophenyl)pyrrolidin-3-yl]carbamate
• Synonyms: (S)-tert-Butyl (1-(2-nitrophenyl)pyrrolidin-3-yl)carbamate

Database IDs

• CAS Number: 348165-32-2
• PubChem SID: 180674293
• PubChem CID: 53255732

CALCULATED PROPERTIES

• Acid pKa: 14.102905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6645868
• LogD (pH = 7.4): 2.6645892
• Log P: 2.6645894
• Molar Refractivity: 82.1965 cm^3
• Polarizability: 31.128485 Å^3
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%