ethyl 2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoacetate

C13H17NO3 — CID 2321557

IUPACethyl 2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C)n(C2CC2)c1C
InChIInChI=1S/C13H17NO3/c1-4-17-13(16)12(15)11-7-8(2)14(9(11)3)10-5-6-10/h7,10H,4-6H2,1-3H3
InChIKeyYNRMOVOFNOTWIK-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.19
Rot. Bonds4

About ethyl 2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoacetate

ethyl 2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoacetate (PubChem CID 2321557) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl 2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoacetate
PubChem CID2321557
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl 2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C)n(C2CC2)c1C
InChIInChI=1S/C13H17NO3/c1-4-17-13(16)12(15)11-7-8(2)14(9(11)3)10-5-6-10/h7,10H,4-6H2,1-3H3
InChIKeyYNRMOVOFNOTWIK-UHFFFAOYSA-N
XLogP2.19
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate
CID 90379200
ethyl 4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809062
diethyl 5-[(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)amino]benzene-1,3-dicarboxylate
CID 39964628
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3-methylbutan-1-one
CID 82493930
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672678
ethyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654523
4-chloro-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)butan-1-one
CID 105400949
2-chloro-1-[2,5-dimethyl-1-(4-propylcyclohexyl)pyrrol-3-yl]ethanone
CID 63549900
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672953
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chlorobenzoate
CID 2624452
[2-(4-fluorophenyl)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672438
ethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate
CID 70984214

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoacetate (CID 2321557) is ethyl 2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(C)n(C2CC2)c1C.
What is the InChIKey of ethyl 2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoacetate?
The InChIKey is YNRMOVOFNOTWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-17-13(16)12(15)11-7-8(2)14(9(11)3)10-5-6-10/h7,10H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoacetate?
ethyl 2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoacetate has a molecular weight of 235.28 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoacetate is sourced from PubChem (CID 2321557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).