ethyl 2-(3,5-dimethyl-4-propyl-1H-pyrrol-2-yl)-2-oxoacetate

C13H19NO3 — CID 44718742

IUPACethyl 2-(3,5-dimethyl-4-propyl-1H-pyrrol-2-yl)-2-oxoacetate
SMILESCCCc1c(C)[nH]c(C(=O)C(=O)OCC)c1C
InChIInChI=1S/C13H19NO3/c1-5-7-10-8(3)11(14-9(10)4)12(15)13(16)17-6-2/h14H,5-7H2,1-4H3
InChIKeyOBAPMBNXSBRETD-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.33
Rot. Bonds5

About ethyl 2-(3,5-dimethyl-4-propyl-1H-pyrrol-2-yl)-2-oxoacetate

ethyl 2-(3,5-dimethyl-4-propyl-1H-pyrrol-2-yl)-2-oxoacetate (PubChem CID 44718742) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 2-(3,5-dimethyl-4-propyl-1H-pyrrol-2-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3,5-dimethyl-4-propyl-1H-pyrrol-2-yl)-2-oxoacetate
PubChem CID44718742
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nameethyl 2-(3,5-dimethyl-4-propyl-1H-pyrrol-2-yl)-2-oxoacetate
SMILESCCCc1c(C)[nH]c(C(=O)C(=O)OCC)c1C
InChIInChI=1S/C13H19NO3/c1-5-7-10-8(3)11(14-9(10)4)12(15)13(16)17-6-2/h14H,5-7H2,1-4H3
InChIKeyOBAPMBNXSBRETD-UHFFFAOYSA-N
XLogP2.33
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 86238468
ethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate
CID 115072795
ethyl 2-(3,6-dimethyl-1H-indol-2-yl)-2-oxoacetate
CID 115072754
ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 166060301
benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate
CID 14056635
methyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate
CID 71049848
ethyl 4,5-diiodo-3-propyl-1H-pyrrole-2-carboxylate
CID 16679736
ethyl 2-(6-methoxy-3-methyl-1H-indol-2-yl)-2-oxoacetate
CID 115072762
ethyl 2-oxo-2-(4-propylphenyl)acetate
CID 2758899
butyl 4-(methoxymethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 70641710
ethyl 4-(2-amino-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170883304
methyl 2-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-4-propyl-1H-pyrrole-3-carboxylate
CID 55822442

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dimethyl-4-propyl-1H-pyrrol-2-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3,5-dimethyl-4-propyl-1H-pyrrol-2-yl)-2-oxoacetate (CID 44718742) is ethyl 2-(3,5-dimethyl-4-propyl-1H-pyrrol-2-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3,5-dimethyl-4-propyl-1H-pyrrol-2-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3,5-dimethyl-4-propyl-1H-pyrrol-2-yl)-2-oxoacetate is CCCc1c(C)[nH]c(C(=O)C(=O)OCC)c1C.
What is the InChIKey of ethyl 2-(3,5-dimethyl-4-propyl-1H-pyrrol-2-yl)-2-oxoacetate?
The InChIKey is OBAPMBNXSBRETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-5-7-10-8(3)11(14-9(10)4)12(15)13(16)17-6-2/h14H,5-7H2,1-4H3.
What are the key properties of ethyl 2-(3,5-dimethyl-4-propyl-1H-pyrrol-2-yl)-2-oxoacetate?
ethyl 2-(3,5-dimethyl-4-propyl-1H-pyrrol-2-yl)-2-oxoacetate has a molecular weight of 237.30 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dimethyl-4-propyl-1H-pyrrol-2-yl)-2-oxoacetate is sourced from PubChem (CID 44718742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).