1,4-bis[(tert-butoxy)carbonyl]piperazine-2-carboxylic acid

• ChemBase ID: 70293
• Molecular Formular: C15H26N2O6
• Molecular Mass: 330.37674
• Monoisotopic Mass: 330.17908656
• SMILES: N1(C(CN(CC1)C(=O)OC(C)(C)C)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(C(C1)C(=O)O)C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C15H26N2O6/c1-14(2,3)22-12(20)16-7-8-17(10(9-16)11(18)19)13(21)23-15(4,5)6/h10H,7-9H2,1-6H3,(H,18,19)
• InChIKey: IIZGWFQKLVCLLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis[(tert-butoxy)carbonyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 1,4-bis(tert-butoxycarbonyl)piperazine-2-carboxylic acid
• Synonyms: 1,4-Di-Boc-piperazine-2-carboxylic acid; 1,4-bis[(tert-butoxy)carbonyl]piperazine-2-carboxylic acid

Database IDs

• CAS Number: 181955-79-3
• MDL Number: MFCD02179115
• PubChem SID: 162036016
• PubChem CID: 11255979

CALCULATED PROPERTIES

• Acid pKa: 3.9089358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06956452
• LogD (pH = 7.4): -1.6814328
• Log P: 1.5275189
• Molar Refractivity: 81.2689 cm^3
• Polarizability: 32.09857 Å^3
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.207

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%