tert-butyl N-[3-(4-aminopiperidin-1-yl)-2-methyl-3-oxopropyl]carbamate

• ChemBase ID: 282464
• Molecular Formular: C14H27N3O3
• Molecular Mass: 285.38248
• Monoisotopic Mass: 285.20524174
• SMILES: C(=O)(N1CCC(CC1)N)C(CNC(=O)OC(C)(C)C)C
• Canonical SMILES: CC(C(=O)N1CCC(CC1)N)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H27N3O3/c1-10(9-16-13(19)20-14(2,3)4)12(18)17-7-5-11(15)6-8-17/h10-11H,5-9,15H2,1-4H3,(H,16,19)
• InChIKey: SLVIQBBISLTUEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(4-aminopiperidin-1-yl)-2-methyl-3-oxopropyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(4-aminopiperidin-1-yl)-2-methyl-3-oxopropyl]carbamate
• Synonyms: tert-butyl N-[3-(4-aminopiperidin-1-yl)-2-methyl-3-oxopropyl]carbamate

Database IDs

• MDL Number: MFCD18089581
• PubChem SID: 180667995
• PubChem CID: 50987506

CALCULATED PROPERTIES

• Acid pKa: 15.361546
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0416188
• LogD (pH = 7.4): -2.4726846
• Log P: -0.023791842
• Molar Refractivity: 77.1477 cm^3
• Polarizability: 30.446735 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.089

Product Information

• Purity: 95%