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

• ChemBase ID: 282463
• Molecular Formular: C14H27N3O3
• Molecular Mass: 285.38248
• Monoisotopic Mass: 285.20524174
• SMILES: C(=O)(N1CCC(CC1)N)C(NC(=O)OC(C)(C)C)(C)C
• Canonical SMILES: NC1CCN(CC1)C(=O)C(NC(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C14H27N3O3/c1-13(2,3)20-12(19)16-14(4,5)11(18)17-8-6-10(15)7-9-17/h10H,6-9,15H2,1-5H3,(H,16,19)
• InChIKey: GSKYPCHFYKMEGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089580
• PubChem SID: 180667994
• PubChem CID: 50986457

CALCULATED PROPERTIES

• Acid pKa: 13.794811
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8200867
• LogD (pH = 7.4): -2.251141
• Log P: 0.19773927
• Molar Refractivity: 77.081 cm^3
• Polarizability: 30.446735 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.193

Product Information

• Purity: 95%