tert-butyl N-[1-(4-aminobutanoyl)piperidin-4-yl]carbamate

• ChemBase ID: 282478
• Molecular Formular: C14H27N3O3
• Molecular Mass: 285.38248
• Monoisotopic Mass: 285.20524174
• SMILES: N1(C(=O)CCCN)CCC(NC(=O)OC(C)(C)C)CC1
• Canonical SMILES: NCCCC(=O)N1CCC(CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H27N3O3/c1-14(2,3)20-13(19)16-11-6-9-17(10-7-11)12(18)5-4-8-15/h11H,4-10,15H2,1-3H3,(H,16,19)
• InChIKey: AVSVVRIYNWQRKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(4-aminobutanoyl)piperidin-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(4-aminobutanoyl)piperidin-4-yl]carbamate
• Synonyms: tert-butyl N-[1-(4-aminobutanoyl)piperidin-4-yl]carbamate

Database IDs

• MDL Number: MFCD18089595
• PubChem SID: 180668009
• PubChem CID: 50986484

CALCULATED PROPERTIES

• Acid pKa: 15.169731
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2963746
• LogD (pH = 7.4): -2.7362597
• Log P: -0.2781169
• Molar Refractivity: 77.3282 cm^3
• Polarizability: 30.446735 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.064

Product Information

• Purity: 95%