methyl 3-(3-{[(tert-butoxy)carbonyl]amino}pyrrolidin-1-yl)-2-methylpropanoate

• ChemBase ID: 808964
• Molecular Formular: C14H26N2O4
• Molecular Mass: 286.36724
• Monoisotopic Mass: 286.18925732
• SMILES: C(=O)(C(CN1CC(CC1)NC(=O)OC(C)(C)C)C)OC
• Canonical SMILES: COC(=O)C(CN1CCC(C1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C14H26N2O4/c1-10(12(17)19-5)8-16-7-6-11(9-16)15-13(18)20-14(2,3)4/h10-11H,6-9H2,1-5H3,(H,15,18)
• InChIKey: QHQABJVSGUGKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-{[(tert-butoxy)carbonyl]amino}pyrrolidin-1-yl)-2-methylpropanoate
• IUPAC Traditional name: methyl 3-{3-[(tert-butoxycarbonyl)amino]pyrrolidin-1-yl}-2-methylpropanoate
• Synonyms: 3-(3-BOC-AMINO-PYRROLIDIN-1-YL)-2-METHYL-PROPIONIC ACID METHYL ESTER

Database IDs

• CAS Number: 886364-48-3

CALCULATED PROPERTIES

• Acid pKa: 14.67175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3504386
• LogD (pH = 7.4): 0.42281273
• Log P: 1.2373613
• Molar Refractivity: 75.5051 cm^3
• Polarizability: 30.017082 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%