ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate

C12H17NO3 — CID 86238468

IUPACethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CCC=O)c1C
InChIInChI=1S/C12H17NO3/c1-4-16-12(15)11-8(2)10(6-5-7-14)9(3)13-11/h7,13H,4-6H2,1-3H3
InChIKeyUWJFLMBXNTWLRI-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.94
Rot. Bonds5

About ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate (PubChem CID 86238468) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate
PubChem CID86238468
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nameethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CCC=O)c1C
InChIInChI=1S/C12H17NO3/c1-4-16-12(15)11-8(2)10(6-5-7-14)9(3)13-11/h7,13H,4-6H2,1-3H3
InChIKeyUWJFLMBXNTWLRI-UHFFFAOYSA-N
XLogP1.94
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate (CID 86238468) is ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CCC=O)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate?
The InChIKey is UWJFLMBXNTWLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-16-12(15)11-8(2)10(6-5-7-14)9(3)13-11/h7,13H,4-6H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 86238468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).