methyl 2-(4-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)acetate

• ChemBase ID: 37158
• Molecular Formular: C13H24N2O4
• Molecular Mass: 272.34066
• Monoisotopic Mass: 272.17360726
• SMILES: C(=O)(NC1CCN(CC(=O)OC)CC1)OC(C)(C)C
• Canonical SMILES: COC(=O)CN1CCC(CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O4/c1-13(2,3)19-12(17)14-10-5-7-15(8-6-10)9-11(16)18-4/h10H,5-9H2,1-4H3,(H,14,17)
• InChIKey: AAQBBKIVIMLWIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)acetate
• IUPAC Traditional name: methyl 2-{4-[(tert-butoxycarbonyl)amino]piperidin-1-yl}acetate
• Synonyms: Methyl {4-[(tert-butoxycarbonyl)amino]piperidin-1-yl}acetate

Database IDs

• MDL Number: MFCD12028108
• PubChem SID: 161000465
• PubChem CID: 21462653

CALCULATED PROPERTIES

• Acid pKa: 14.988437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23508632
• LogD (pH = 7.4): 0.49255565
• Log P: 0.517322
• Molar Refractivity: 71.0966 cm^3
• Polarizability: 28.184807 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false