ethyl 3-(carbamoylamino)-1H-pyrrole-2-carboxylate

• ChemBase ID: 804463
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: [nH]1c(c(cc1)NC(=O)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]ccc1NC(=O)N
• InChI: InChI=1S/C8H11N3O3/c1-2-14-7(12)6-5(3-4-10-6)11-8(9)13/h3-4,10H,2H2,1H3,(H3,9,11,13)
• InChIKey: NHGFTGKSZXSNNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(carbamoylamino)-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 3-(carbamoylamino)-1H-pyrrole-2-carboxylate
• Synonyms: ETHYL 3-UREIDO-1H-PYRROLE-2-CARBOXYLATE

Database IDs

• CAS Number: 939979-34-7

CALCULATED PROPERTIES

• Acid pKa: 11.376079
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.8875803
• LogD (pH = 7.4): 0.887537
• Log P: 0.8875808
• Molar Refractivity: 51.0079 cm^3
• Polarizability: 18.58205 Å^3
• Polar Surface Area: 97.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%