tert-butyl N-[1-(3-aminopropanoyl)piperidin-4-yl]carbamate

• ChemBase ID: 282476
• Molecular Formular: C13H25N3O3
• Molecular Mass: 271.3559
• Monoisotopic Mass: 271.18959168
• SMILES: N1(C(=O)CCN)CCC(NC(=O)OC(C)(C)C)CC1
• Canonical SMILES: NCCC(=O)N1CCC(CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H25N3O3/c1-13(2,3)19-12(18)15-10-5-8-16(9-6-10)11(17)4-7-14/h10H,4-9,14H2,1-3H3,(H,15,18)
• InChIKey: PTABXYCHJUHPKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089593
• PubChem SID: 180668007
• PubChem CID: 50986485

CALCULATED PROPERTIES

• Acid pKa: 15.125973
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5008297
• LogD (pH = 7.4): -2.2780924
• 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): -0.285

Product Information

• Purity: 95%