benzyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate

C22H21NO4 — CID 132534426

IUPACbenzyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate
SMILESCC(C)(C)N1C(=O)C(C(=O)OCc2ccccc2)=C(c2ccccc2)C1=O
InChIInChI=1S/C22H21NO4/c1-22(2,3)23-19(24)17(16-12-8-5-9-13-16)18(20(23)25)21(26)27-14-15-10-6-4-7-11-15/h4-13H,14H2,1-3H3
InChIKeyQDTXCJIZCMVDJY-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.35
Rot. Bonds4

About benzyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate

benzyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate (PubChem CID 132534426) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is benzyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate
PubChem CID132534426
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Namebenzyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate
SMILESCC(C)(C)N1C(=O)C(C(=O)OCc2ccccc2)=C(c2ccccc2)C1=O
InChIInChI=1S/C22H21NO4/c1-22(2,3)23-19(24)17(16-12-8-5-9-13-16)18(20(23)25)21(26)27-14-15-10-6-4-7-11-15/h4-13H,14H2,1-3H3
InChIKeyQDTXCJIZCMVDJY-UHFFFAOYSA-N
XLogP3.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]-3-methylbut-1-ynyl]benzoate
CID 102251120
Ethyl 1-benzyl-4-[(3-methoxycarbonylphenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate
CID 102251123
Ethyl 4-[(4-methoxycarbonylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate
CID 134971305
Benzyl 1-benzyl-2-(1-ethoxy-1-oxobutan-2-yl)-6-oxo-2,3-dihydropyridine-5-carboxylate
CID 12000454
Methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]-3-methylpent-1-ynyl]benzoate
CID 102251122
Ethyl 1-benzyl-5-ethyl-4-[(3-methoxycarbonylphenyl)methyl]-5-methyl-2-oxopyrrole-3-carboxylate
CID 102251126
Methyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate
CID 132534425
Ethyl 5-[ethoxy(phenyl)methyl]-1-methyl-6-oxo-2-phenylpyridine-3-carboxylate
CID 134913831
N-acetyl-N-benzoyl-5-oxo-4-phenyl-2,5-dihydrofuran-3-carboxamide
CID 155884585
Benzyl 1-methyl-2-oxo-1-azaspiro[3.5]nonane-3-carboxylate
CID 178250741
Ethyl 1-tert-butyl-4-(4-fluorophenyl)-2,5-dioxopyrrole-3-carboxylate
CID 132534429
benzyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopentane-1-carboxylate
CID 22118319

Frequently Asked Questions

What is the IUPAC name of benzyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate?
The IUPAC name of benzyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate (CID 132534426) is benzyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate.
What is the SMILES notation for benzyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate?
The canonical SMILES for benzyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate is CC(C)(C)N1C(=O)C(C(=O)OCc2ccccc2)=C(c2ccccc2)C1=O.
What is the InChIKey of benzyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate?
The InChIKey is QDTXCJIZCMVDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-22(2,3)23-19(24)17(16-12-8-5-9-13-16)18(20(23)25)21(26)27-14-15-10-6-4-7-11-15/h4-13H,14H2,1-3H3.
What are the key properties of benzyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate?
benzyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-tert-butyl-2,5-dioxo-4-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 132534426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).