ethyl 5-amino-1-{[(tert-butoxy)carbonyl]amino}-4-cyano-2-methyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 253301
• Molecular Formular: C14H20N4O4
• Molecular Mass: 308.333
• Monoisotopic Mass: 308.14845514
• SMILES: c1(c(c(n(c1N)NC(=O)OC(C)(C)C)C)C(=O)OCC)C#N
• Canonical SMILES: CCOC(=O)c1c(C#N)c(n(c1C)NC(=O)OC(C)(C)C)N
• InChI: InChI=1S/C14H20N4O4/c1-6-21-12(19)10-8(2)18(11(16)9(10)7-15)17-13(20)22-14(3,4)5/h6,16H2,1-5H3,(H,17,20)
• InChIKey: LDAWRCSTMZJBMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-{[(tert-butoxy)carbonyl]amino}-4-cyano-2-methyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-[(tert-butoxycarbonyl)amino]-4-cyano-2-methylpyrrole-3-carboxylate
• Synonyms: ethyl 5-amino-1-[(tert-butoxycarbonyl)amino]-4-cyano-2-methyl-1H-pyrrole-3-carboxylate

Database IDs

• CAS Number: 129378-20-7
• MDL Number: MFCD09040433
• PubChem SID: 164309211
• PubChem CID: 11851306

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1441152
• LogD (pH = 7.4): 1.1441154
• Log P: 1.1441156
• Molar Refractivity: 82.1215 cm^3
• Polarizability: 30.244411 Å^3
• Polar Surface Area: 119.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.56

Product Information

• Purity: 95%