tert-butyl 4-[3-(ethylamino)butanoyl]piperazine-1-carboxylate

• ChemBase ID: 282436
• Molecular Formular: C15H29N3O3
• Molecular Mass: 299.40906
• Monoisotopic Mass: 299.2208918
• SMILES: C(=O)(N1CCN(C(=O)CC(NCC)C)CC1)OC(C)(C)C
• Canonical SMILES: CCNC(CC(=O)N1CCN(CC1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C15H29N3O3/c1-6-16-12(2)11-13(19)17-7-9-18(10-8-17)14(20)21-15(3,4)5/h12,16H,6-11H2,1-5H3
• InChIKey: BSHSKNSMRZLQBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[3-(ethylamino)butanoyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[3-(ethylamino)butanoyl]piperazine-1-carboxylate
• Synonyms: tert-butyl 4-[3-(ethylamino)butanoyl]piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD18089558
• PubChem SID: 180667967
• PubChem CID: 50987969

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5224516
• LogD (pH = 7.4): -1.6603173
• 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): 2.281

Product Information

• Purity: 95%