methyl 4-{[(tert-butoxy)carbonyl](methyl)amino}piperidine-2-carboxylate

• ChemBase ID: 811191
• Molecular Formular: C13H24N2O4
• Molecular Mass: 272.34066
• Monoisotopic Mass: 272.17360726
• SMILES: C1(CCNC(C1)C(=O)OC)N(C)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C1NCCC(C1)N(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H24N2O4/c1-13(2,3)19-12(17)15(4)9-6-7-14-10(8-9)11(16)18-5/h9-10,14H,6-8H2,1-5H3
• InChIKey: CCOAFXUJNHQVBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(tert-butoxy)carbonyl](methyl)amino}piperidine-2-carboxylate
• IUPAC Traditional name: methyl 4-[(tert-butoxycarbonyl)(methyl)amino]piperidine-2-carboxylate
• Synonyms: 4-(TERT-BUTOXYCARBONYL-METHYL-AMINO)-PIPERIDINE-2-CARBOXYLIC ACID METHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22655605
• LogD (pH = 7.4): 0.5419876
• Log P: 0.5699064
• Molar Refractivity: 70.4439 cm^3
• Polarizability: 28.184807 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%