1-methyl-4-{[(propan-2-yloxy)carbonyl]amino}-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 53117
• Molecular Formular: C10H14N2O4
• Molecular Mass: 226.22916
• Monoisotopic Mass: 226.09535694
• SMILES: c1(cc(cn1C)NC(=O)OC(C)C)C(=O)O
• Canonical SMILES: CC(OC(=O)Nc1cn(c(c1)C(=O)O)C)C
• InChI: InChI=1S/C10H14N2O4/c1-6(2)16-10(15)11-7-4-8(9(13)14)12(3)5-7/h4-6H,1-3H3,(H,11,15)(H,13,14)
• InChIKey: GSOFYTAEGSFHEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{[(propan-2-yloxy)carbonyl]amino}-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-[(isopropoxycarbonyl)amino]-1-methylpyrrole-2-carboxylic acid
• Synonyms: 4-(tert-Butoxycarbonylamino)-1-methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 77716-11-1
• MDL Number: MFCD02094544
• PubChem SID: 162057880
• PubChem CID: 49758004

CALCULATED PROPERTIES

• Acid pKa: 3.3799303
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6219785
• LogD (pH = 7.4): -1.9231297
• Log P: 1.4847745
• Molar Refractivity: 58.5012 cm^3
• Polarizability: 21.496391 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%