4-[(tert-butoxy)carbonyl]-1-carbamoylpiperazine-2-carboxylic acid

• ChemBase ID: 286446
• Molecular Formular: C11H19N3O5
• Molecular Mass: 273.28566
• Monoisotopic Mass: 273.13247072
• SMILES: N1(C(CN(C(=O)OC(C)(C)C)CC1)C(=O)O)C(=O)N
• Canonical SMILES: OC(=O)C1CN(CCN1C(=O)N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19N3O5/c1-11(2,3)19-10(18)13-4-5-14(9(12)17)7(6-13)8(15)16/h7H,4-6H2,1-3H3,(H2,12,17)(H,15,16)
• InChIKey: IJCLGVSZIBNYEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(tert-butoxy)carbonyl]-1-carbamoylpiperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(tert-butoxycarbonyl)-1-carbamoylpiperazine-2-carboxylic acid
• Synonyms: 4-[(tert-butoxy)carbonyl]-1-carbamoylpiperazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD21602810
• PubChem SID: 180671977
• PubChem CID: 72109408

CALCULATED PROPERTIES

• Acid pKa: 3.80023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1812513
• LogD (pH = 7.4): -3.7415545
• Log P: -0.47927743
• Molar Refractivity: 64.5164 cm^3
• Polarizability: 25.236233 Å^3
• Polar Surface Area: 113.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 0.466

Product Information

• Purity: 95%