tert-butyl (3S)-3-(2-methoxyacetamido)piperidine-1-carboxylate

• ChemBase ID: 91348
• Molecular Formular: C13H24N2O4
• Molecular Mass: 272.34066
• Monoisotopic Mass: 272.17360726
• SMILES: N1(CCC[C@@H](C1)NC(=O)COC)C(=O)OC(C)(C)C
• Canonical SMILES: COCC(=O)N[C@H]1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O4/c1-13(2,3)19-12(17)15-7-5-6-10(8-15)14-11(16)9-18-4/h10H,5-9H2,1-4H3,(H,14,16)/t10-/m0/s1
• InChIKey: HUTUXRCMCMDZPF-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-(2-methoxyacetamido)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-(2-methoxyacetamido)piperidine-1-carboxylate
• Synonyms: (3S)-1-(tert-Butoxycarbonyl)-3-[2-methoxy(acetylamino)]piperidine; tert-Butyl (3S)-3-(2-methoxyacetamido)piperidine-1-carboxylate; (3S)-3-(2-Methoxyacetamido)piperidine, N1-BOC protected

Database IDs

• PubChem SID: 162104874
• PubChem CID: 53256895

CALCULATED PROPERTIES

• Acid pKa: 15.192783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40362036
• LogD (pH = 7.4): 0.40362036
• Log P: 0.40362036
• Molar Refractivity: 70.7467 cm^3
• Polarizability: 27.810759 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful