tert-butyl N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-N-methylcarbamate

• ChemBase ID: 282467
• Molecular Formular: C13H25N3O3
• Molecular Mass: 271.3559
• Monoisotopic Mass: 271.18959168
• SMILES: C(=O)(N(CC(=O)N1CCC(CC1)N)C)OC(C)(C)C
• Canonical SMILES: NC1CCN(CC1)C(=O)CN(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H25N3O3/c1-13(2,3)19-12(18)15(4)9-11(17)16-7-5-10(14)6-8-16/h10H,5-9,14H2,1-4H3
• InChIKey: GBRVOBCPCRXAMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-N-methylcarbamate
• Synonyms: tert-butyl N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-N-methylcarbamate

Database IDs

• MDL Number: MFCD18089584
• PubChem SID: 180667998
• PubChem CID: 50988955

CALCULATED PROPERTIES

• Acid pKa: 18.40283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5979414
• LogD (pH = 7.4): -3.0290077
• Log P: -0.5801148
• Molar Refractivity: 72.7705 cm^3
• Polarizability: 28.612335 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.222

Product Information

• Purity: 95%