tert-butyl (3R,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate

• ChemBase ID: 36154
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: N1(C(=O)OC(C)(C)C)C[C@H]([C@@H](C1)O)NCc1ccccc1
• Canonical SMILES: O[C@@H]1CN(C[C@H]1NCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O3/c1-16(2,3)21-15(20)18-10-13(14(19)11-18)17-9-12-7-5-4-6-8-12/h4-8,13-14,17,19H,9-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: GVYATPKTSSTHKN-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate
• Synonyms: tert-Butyl (3R,4R)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD11109733
• PubChem SID: 160999461
• PubChem CID: 25219891

CALCULATED PROPERTIES

• Acid pKa: 14.168194
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0799137
• LogD (pH = 7.4): 0.60048515
• Log P: 1.7082915
• Molar Refractivity: 80.6892 cm^3
• Polarizability: 32.060383 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false