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

• ChemBase ID: 282459
• Molecular Formular: C13H25N3O3
• Molecular Mass: 271.3559
• Monoisotopic Mass: 271.18959168
• SMILES: N1(C(=O)CCNC(=O)OC(C)(C)C)CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)C(=O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H25N3O3/c1-13(2,3)19-12(18)15-7-4-11(17)16-8-5-10(14)6-9-16/h10H,4-9,14H2,1-3H3,(H,15,18)
• InChIKey: JRDSNXLRRQDQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089576
• PubChem SID: 180667990
• PubChem CID: 50986499

CALCULATED PROPERTIES

• Acid pKa: 15.432762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.584605
• LogD (pH = 7.4): -3.015671
• Log P: -0.5667781
• Molar Refractivity: 72.5732 cm^3
• Polarizability: 28.612335 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.22

Product Information

• Purity: 95%