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

• ChemBase ID: 89792
• Molecular Formular: C12H22N2O4
• Molecular Mass: 258.31408
• Monoisotopic Mass: 258.15795719
• SMILES: N1(CCN(CC1)CCC(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CCN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O4/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)
• InChIKey: WGQDOZLISKTFIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}propanoic acid
• IUPAC Traditional name: 3-[4-(tert-butoxycarbonyl)piperazin-1-yl]propanoic acid
• Synonyms: 4-(2-Carboxyethyl)piperazine, N1-BOC protected; tert-Butyl 4-(2-carboxyethyl)piperazine-1-carboxylate; 3-[4-(tert-Butoxycarbonyl)piperazin-1-yl]propanoic acid; 3-(1-TERT-BUTOXYCARBONYLPIPERAZIN-4-YL)PROPIONIC ACID

Database IDs

• CAS Number: 242459-97-8
• MDL Number: MFCD03410257
• PubChem SID: 162076648
• PubChem CID: 2735644

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

• Melting Point: 144-145°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%