tert-butyl 2,5-dioxo-2,5-dihydro-1H-pyrrole-1-carboxylate

• ChemBase ID: 43345
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: N1(C(=O)OC(C)(C)C)C(=O)C=CC1=O
• Canonical SMILES: O=C(N1C(=O)C=CC1=O)OC(C)(C)C
• InChI: InChI=1S/C9H11NO4/c1-9(2,3)14-8(13)10-6(11)4-5-7(10)12/h4-5H,1-3H3
• InChIKey: BRHCESOODXPUKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,5-dioxo-2,5-dihydro-1H-pyrrole-1-carboxylate
• IUPAC Traditional name: tert-butyl 2,5-dioxopyrrole-1-carboxylate
• Synonyms: tert-Butyl 2,5-dioxo-2,5-dihydro-1H-pyrrole-1-carboxylate

Database IDs

• MDL Number: MFCD09972233
• PubChem SID: 162048108
• PubChem CID: 9813040

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0259562
• LogD (pH = 7.4): 1.0259562
• Log P: 1.0259562
• Molar Refractivity: 48.3465 cm^3
• Polarizability: 18.493738 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 61 °C; 60-61°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%