3-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}propanoic acid hydrochloride

• ChemBase ID: 236066
• Molecular Formular: C12H23ClN2O4
• Molecular Mass: 294.77502
• Monoisotopic Mass: 294.13463491
• SMILES: N1(CCC(=O)O)CCN(C(=O)OC(C)(C)C)CC1.Cl
• Canonical SMILES: OC(=O)CCN1CCN(CC1)C(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C12H22N2O4.ClH/c1-12(2,3)18-11(17)14-8-6-13(7-9-14)5-4-10(15)16;/h4-9H2,1-3H3,(H,15,16);1H
• InChIKey: NLYNMXIPFLBLKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}propanoic acid hydrochloride
• IUPAC Traditional name: 3-[4-(tert-butoxycarbonyl)piperazin-1-yl]propanoic acid hydrochloride
• Synonyms: 3-[4-(tert-butoxycarbonyl)piperazin-1-yl]propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD02093544
• PubChem SID: 164291976
• PubChem CID: 2769353

CALCULATED PROPERTIES

• Acid pKa: 3.2256095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0184495
• LogD (pH = 7.4): -2.2780125
• Log P: -2.01904
• Molar Refractivity: 66.5226 cm^3
• Polarizability: 26.11181 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.346

Product Information

• Purity: 95%