tert-butyl 4-(4-aminobutanoyl)piperazine-1-carboxylate

• ChemBase ID: 282427
• Molecular Formular: C13H25N3O3
• Molecular Mass: 271.3559
• Monoisotopic Mass: 271.18959168
• SMILES: C(=O)(N1CCN(C(=O)CCCN)CC1)OC(C)(C)C
• Canonical SMILES: NCCCC(=O)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H25N3O3/c1-13(2,3)19-12(18)16-9-7-15(8-10-16)11(17)5-4-6-14/h4-10,14H2,1-3H3
• InChIKey: MBMZCBYKNSYWPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-aminobutanoyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-aminobutanoyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(4-aminobutanoyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD10011054
• PubChem SID: 180667958
• PubChem CID: 28505609

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2523842
• LogD (pH = 7.4): -2.6922708
• Log P: -0.2341274
• Molar Refractivity: 72.8239 cm^3
• Polarizability: 28.612335 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.359

Product Information

• Purity: 95%