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

• ChemBase ID: 282465
• Molecular Formular: C15H29N3O3
• Molecular Mass: 299.40906
• Monoisotopic Mass: 299.2208918
• SMILES: C(=O)(N1CCC(CC1)N)C(NC(=O)OC(C)(C)C)CCC
• Canonical SMILES: CCCC(C(=O)N1CCC(CC1)N)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H29N3O3/c1-5-6-12(17-14(20)21-15(2,3)4)13(19)18-9-7-11(16)8-10-18/h11-12H,5-10,16H2,1-4H3,(H,17,20)
• InChIKey: QLLGQAAJTHGHJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089582
• PubChem SID: 180667996
• PubChem CID: 50987865

CALCULATED PROPERTIES

• Acid pKa: 13.893175
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2857618
• LogD (pH = 7.4): -1.7168187
• Log P: 0.7320644
• Molar Refractivity: 81.4927 cm^3
• Polarizability: 32.28237 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.942

Product Information

• Purity: 95%