2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-methylpropanoic acid hydrochloride

• ChemBase ID: 245640
• Molecular Formular: C13H25ClN2O4
• Molecular Mass: 308.8016
• Monoisotopic Mass: 308.15028497
• SMILES: C(=O)(N1CCN(C(C(=O)O)(C)C)CC1)OC(C)(C)C.Cl
• Canonical SMILES: O=C(N1CCN(CC1)C(C(=O)O)(C)C)OC(C)(C)C.Cl
• InChI: InChI=1S/C13H24N2O4.ClH/c1-12(2,3)19-11(18)14-6-8-15(9-7-14)13(4,5)10(16)17;/h6-9H2,1-5H3,(H,16,17);1H
• InChIKey: RWPOVRDWSOVOSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-methylpropanoic acid hydrochloride
• IUPAC Traditional name: 2-[4-(tert-butoxycarbonyl)piperazin-1-yl]-2-methylpropanoic acid hydrochloride
• Synonyms: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-methylpropanoic acid hydrochloride

Database IDs

• MDL Number: MFCD23144115
• PubChem SID: 164301550
• PubChem CID: 71757762

CALCULATED PROPERTIES

• Acid pKa: 1.159544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3013732
• LogD (pH = 7.4): -1.3805938
• Log P: -1.3006215
• Molar Refractivity: 71.0304 cm^3
• Polarizability: 27.940956 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 2.865

Product Information

• Purity: 95%