4-[(tert-butoxy)carbonyl]-1-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase ID: 62762
• Molecular Formular: C14H20N4O4
• Molecular Mass: 308.333
• Monoisotopic Mass: 308.14845514
• SMILES: N1(C(CN(C(=O)OC(C)(C)C)CC1)C(=O)O)c1ncccn1
• Canonical SMILES: OC(=O)C1CN(CCN1c1ncccn1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N4O4/c1-14(2,3)22-13(21)17-7-8-18(10(9-17)11(19)20)12-15-5-4-6-16-12/h4-6,10H,7-9H2,1-3H3,(H,19,20)
• InChIKey: WOROVQVSCFKCJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(tert-butoxy)carbonyl]-1-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(tert-butoxycarbonyl)-1-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• Synonyms: 4-Pyrimidin-2-yl-piperazine-1,3-dicarboxylic acid 1-tert-butyl ester

Database IDs

• MDL Number: MFCD18380059
• PubChem SID: 162028501
• PubChem CID: 60137996

CALCULATED PROPERTIES

• Acid pKa: 3.8474705
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.562311
• LogD (pH = 7.4): -2.045602
• Log P: 0.830718
• Molar Refractivity: 78.6773 cm^3
• Polarizability: 29.899715 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false