benzyl (3R)-3-{[(tert-butoxy)carbonyl]amino}pyrrolidine-1-carboxylate

• ChemBase ID: 293868
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: O=C(N[C@H]1CN(C(=O)OCc2ccccc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-15(20)18-14-9-10-19(11-14)16(21)22-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,18,20)/t14-/m1/s1
• InChIKey: VCCUTXNUDLVCTI-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (3R)-3-{[(tert-butoxy)carbonyl]amino}pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl (3R)-3-[(tert-butoxycarbonyl)amino]pyrrolidine-1-carboxylate
• Synonyms: (R)-1-Cbz-3-Boc-Aminopyrrolidine

Database IDs

• CAS Number: 122536-75-8
• PubChem SID: 180679399
• PubChem CID: 14555480

CALCULATED PROPERTIES

• Acid pKa: 14.473151
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4041436
• LogD (pH = 7.4): 2.4041436
• Log P: 2.4041436
• Molar Refractivity: 85.8849 cm^3
• Polarizability: 33.677372 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%