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

• ChemBase ID: 89793
• Molecular Formular: C12H22N2O4
• Molecular Mass: 258.31408
• Monoisotopic Mass: 258.15795719
• SMILES: N1(C(=O)OC(C)(C)C)CCN(CC1)C(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O4/c1-9(10(15)16)13-5-7-14(8-6-13)11(17)18-12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)
• InChIKey: ZCGDPFOTLCUUFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}propanoic acid
• IUPAC Traditional name: 2-[4-(tert-butoxycarbonyl)piperazin-1-yl]propanoic acid
• Synonyms: 4-(1-Carboxyethyl)piperazine, N1-BOC protected; 2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]propanoic acid

Database IDs

• CAS Number: 680579-19-5
• MDL Number: MFCD03410260
• PubChem SID: 162076649
• PubChem CID: 2735645

CALCULATED PROPERTIES

• Acid pKa: 1.1031473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7251341
• LogD (pH = 7.4): -1.8621424
• Log P: -1.7234445
• Molar Refractivity: 66.3171 cm^3
• Polarizability: 26.11181 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177(dec.)°C

Safety Information

• Storage Warning: Harmful