tert-butyl N-[3-oxo-3-(piperazin-1-yl)propyl]carbamate

• ChemBase ID: 282440
• Molecular Formular: C12H23N3O3
• Molecular Mass: 257.32932
• Monoisotopic Mass: 257.17394161
• SMILES: C(=O)(N1CCNCC1)CCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCC(=O)N1CCNCC1
• InChI: InChI=1S/C12H23N3O3/c1-12(2,3)18-11(17)14-5-4-10(16)15-8-6-13-7-9-15/h13H,4-9H2,1-3H3,(H,14,17)
• InChIKey: JVJKTSYVPKDWMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-oxo-3-(piperazin-1-yl)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-oxo-3-(piperazin-1-yl)propyl]carbamate
• Synonyms: tert-butyl N-[3-oxo-3-(piperazin-1-yl)propyl]carbamate

Database IDs

• MDL Number: MFCD18089561
• PubChem SID: 180667971
• PubChem CID: 50986500

CALCULATED PROPERTIES

• Acid pKa: 15.384039
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5887787
• LogD (pH = 7.4): -0.8747253
• Log P: -0.3138843
• Molar Refractivity: 67.9468 cm^3
• Polarizability: 26.779377 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.959

Product Information

• Purity: 95%