tert-butyl N-[1-(2-aminobutanoyl)piperidin-4-yl]carbamate

• ChemBase ID: 282479
• Molecular Formular: C14H27N3O3
• Molecular Mass: 285.38248
• Monoisotopic Mass: 285.20524174
• SMILES: N1(C(=O)C(N)CC)CCC(NC(=O)OC(C)(C)C)CC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)NC(=O)OC(C)(C)C)N
• InChI: InChI=1S/C14H27N3O3/c1-5-11(15)12(18)17-8-6-10(7-9-17)16-13(19)20-14(2,3)4/h10-11H,5-9,15H2,1-4H3,(H,16,19)
• InChIKey: UONQVPBRNFNSFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(2-aminobutanoyl)piperidin-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(2-aminobutanoyl)piperidin-4-yl]carbamate
• Synonyms: tert-butyl N-[1-(2-aminobutanoyl)piperidin-4-yl]carbamate

Database IDs

• MDL Number: MFCD18089596
• PubChem SID: 180668010
• PubChem CID: 50987824

CALCULATED PROPERTIES

• Acid pKa: 15.169724
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.39655
• LogD (pH = 7.4): -0.78685594
• Log P: 0.2874958
• Molar Refractivity: 76.8917 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): 0.333

Product Information

• Purity: 95%