diethyl 1-acetyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate

C18H21NO5 — CID 10019591

IUPACdiethyl 1-acetyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccccc2)C=CN1C(C)=O
InChIInChI=1S/C18H21NO5/c1-4-23-16(21)18(17(22)24-5-2)15(11-12-19(18)13(3)20)14-9-7-6-8-10-14/h6-12,15H,4-5H2,1-3H3
InChIKeyOTWLOHSMIMPTCD-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.01
Rot. Bonds5

About diethyl 1-acetyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate

diethyl 1-acetyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate (PubChem CID 10019591) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is diethyl 1-acetyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-acetyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
PubChem CID10019591
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namediethyl 1-acetyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccccc2)C=CN1C(C)=O
InChIInChI=1S/C18H21NO5/c1-4-23-16(21)18(17(22)24-5-2)15(11-12-19(18)13(3)20)14-9-7-6-8-10-14/h6-12,15H,4-5H2,1-3H3
InChIKeyOTWLOHSMIMPTCD-UHFFFAOYSA-N
XLogP2.01
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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diethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate
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trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
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CID 73212303
diethyl (3R)-3,6-diphenyl-3,6-dihydropyridazine-1,2-dicarboxylate
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cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12613415
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Frequently Asked Questions

What is the IUPAC name of diethyl 1-acetyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate?
The IUPAC name of diethyl 1-acetyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate (CID 10019591) is diethyl 1-acetyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-acetyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-acetyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(c2ccccc2)C=CN1C(C)=O.
What is the InChIKey of diethyl 1-acetyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate?
The InChIKey is OTWLOHSMIMPTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-4-23-16(21)18(17(22)24-5-2)15(11-12-19(18)13(3)20)14-9-7-6-8-10-14/h6-12,15H,4-5H2,1-3H3.
What are the key properties of diethyl 1-acetyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate?
diethyl 1-acetyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-acetyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate is sourced from PubChem (CID 10019591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).