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

• ChemBase ID: 808966
• Molecular Formular: C15H28N2O4
• Molecular Mass: 300.39382
• Monoisotopic Mass: 300.20490739
• SMILES: C(=O)(C(CN1CCCC(C1)NC(=O)OC(C)(C)C)C)OC
• Canonical SMILES: COC(=O)C(CN1CCCC(C1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C15H28N2O4/c1-11(13(18)20-5)9-17-8-6-7-12(10-17)16-14(19)21-15(2,3)4/h11-12H,6-10H2,1-5H3,(H,16,19)
• InChIKey: QDXPEJJDZLXRNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)-2-methylpropanoate
• IUPAC Traditional name: methyl 3-{3-[(tert-butoxycarbonyl)amino]piperidin-1-yl}-2-methylpropanoate
• Synonyms: 3-(3-TERT-BUTOXYCARBONYLAMINO-PIPERIDIN-1-YL)-2-METHYL-PROPIONIC ACID METHYL ESTER

Database IDs

• CAS Number: 886364-54-1

CALCULATED PROPERTIES

• Acid pKa: 14.747757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7780932
• LogD (pH = 7.4): 0.99220496
• Log P: 1.7547239
• Molar Refractivity: 80.1497 cm^3
• Polarizability: 31.8508 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%