benzyl 2-({[(tert-butoxy)carbonyl]amino}methyl)pyrrolidine-1-carboxylate

• ChemBase ID: 801219
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N1(C(CCC1)CNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C18H26N2O4/c1-18(2,3)24-16(21)19-12-15-10-7-11-20(15)17(22)23-13-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,19,21)
• InChIKey: YIQSRSYBDLVSQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-({[(tert-butoxy)carbonyl]amino}methyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 2-{[(tert-butoxycarbonyl)amino]methyl}pyrrolidine-1-carboxylate
• Synonyms: BENZYL 2-([(TERT-BUTOXYCARBONYL)AMINO]METHYL)PYRROLIDINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 14.873991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9215062
• LogD (pH = 7.4): 2.9215062
• Log P: 2.9215062
• Molar Refractivity: 90.5295 cm^3
• Polarizability: 35.513367 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%