tert-butyl 2-amino-1-benzyl-4,5-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 63886
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: c1(c(n(c(c1C)C)Cc1ccccc1)N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(c1c(N)n(c(c1C)C)Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C18H24N2O2/c1-12-13(2)20(11-14-9-7-6-8-10-14)16(19)15(12)17(21)22-18(3,4)5/h6-10H,11,19H2,1-5H3
• InChIKey: IIESIUNVGNNCNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-amino-1-benzyl-4,5-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: tert-butyl 2-amino-1-benzyl-4,5-dimethylpyrrole-3-carboxylate
• Synonyms: 1-Benzyl-2-amino-3-tert-butoxycarbonyl-4,5-dimethylpyrrole

Database IDs

• CAS Number: 100066-79-3
• MDL Number: MFCD06660116
• PubChem SID: 162029625
• PubChem CID: 2763177

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.682059
• LogD (pH = 7.4): 4.6820636
• Log P: 4.6820636
• Molar Refractivity: 90.3016 cm^3
• Polarizability: 34.008976 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%