tert-butyl N-ethyl-N-[4-oxo-4-(piperazin-1-yl)butan-2-yl]carbamate

• ChemBase ID: 282454
• Molecular Formular: C15H29N3O3
• Molecular Mass: 299.40906
• Monoisotopic Mass: 299.2208918
• SMILES: C(=O)(N(C(CC(=O)N1CCNCC1)C)CC)OC(C)(C)C
• Canonical SMILES: CCN(C(=O)OC(C)(C)C)C(CC(=O)N1CCNCC1)C
• InChI: InChI=1S/C15H29N3O3/c1-6-18(14(20)21-15(3,4)5)12(2)11-13(19)17-9-7-16-8-10-17/h12,16H,6-11H2,1-5H3
• InChIKey: MPYFSBAOLMCRGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-ethyl-N-[4-oxo-4-(piperazin-1-yl)butan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-ethyl-N-[4-oxo-4-(piperazin-1-yl)butan-2-yl]carbamate
• Synonyms: tert-butyl N-ethyl-N-[4-oxo-4-(piperazin-1-yl)butan-2-yl]carbamate

Database IDs

• MDL Number: MFCD18089572
• PubChem SID: 180667985
• PubChem CID: 50987939

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5917197
• LogD (pH = 7.4): 0.12233385
• Log P: 0.6831748
• Molar Refractivity: 82.0109 cm^3
• Polarizability: 32.28237 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.435

Product Information

• Purity: 95%