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

• ChemBase ID: 245681
• Molecular Formular: C12H18N2O4
• Molecular Mass: 254.28232
• Monoisotopic Mass: 254.12665707
• SMILES: c1(c(NC(=O)OC(C)(C)C)c[nH]c1C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)[nH]cc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O4/c1-7-9(10(15)17-5)8(6-13-7)14-11(16)18-12(2,3)4/h6,13H,1-5H3,(H,14,16)
• InChIKey: VYQURFPQMOHHEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164301591
• PubChem CID: 71757767

CALCULATED PROPERTIES

• Acid pKa: 12.006035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1671293
• LogD (pH = 7.4): 2.167119
• Log P: 2.1671293
• Molar Refractivity: 68.284 cm^3
• Polarizability: 25.390018 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.445

Product Information

• Purity: 95%