tert-butyl N-[(3S,4R)-4-(furan-3-yl)pyrrolidin-3-yl]carbamate

• ChemBase ID: 799475
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: N(C(=O)OC(C)(C)C)[C@@H]1CNC[C@H]1c1cocc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CNC[C@H]1c1cocc1
• InChI: InChI=1S/C13H20N2O3/c1-13(2,3)18-12(16)15-11-7-14-6-10(11)9-4-5-17-8-9/h4-5,8,10-11,14H,6-7H2,1-3H3,(H,15,16)/t10-,11+/m0/s1
• InChIKey: XDVYHMJVVOQRAK-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3S,4R)-4-(furan-3-yl)pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3S,4R)-4-(furan-3-yl)pyrrolidin-3-yl]carbamate
• Synonyms: tert-butyl (3S,4R)-4-(furan-3-yl)pyrrolidin-3-ylcarbamate

CALCULATED PROPERTIES

• Acid pKa: 13.977464
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9972543
• LogD (pH = 7.4): -1.0926968
• Log P: 1.20381
• Molar Refractivity: 67.1076 cm^3
• Polarizability: 26.484432 Å^3
• Polar Surface Area: 63.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee