ethyl 4-ethyl-5-methyl-1-prop-2-enylpyrrole-2-carboxylate

C13H19NO2 — CID 18785620

IUPACethyl 4-ethyl-5-methyl-1-prop-2-enylpyrrole-2-carboxylate
SMILESC=CCn1c(C(=O)OCC)cc(CC)c1C
InChIInChI=1S/C13H19NO2/c1-5-8-14-10(4)11(6-2)9-12(14)13(15)16-7-3/h5,9H,1,6-8H2,2-4H3
InChIKeyCCTHQRDALOJQRL-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.72
Rot. Bonds5

About ethyl 4-ethyl-5-methyl-1-prop-2-enylpyrrole-2-carboxylate

ethyl 4-ethyl-5-methyl-1-prop-2-enylpyrrole-2-carboxylate (PubChem CID 18785620) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethyl 4-ethyl-5-methyl-1-prop-2-enylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-5-methyl-1-prop-2-enylpyrrole-2-carboxylate
PubChem CID18785620
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethyl 4-ethyl-5-methyl-1-prop-2-enylpyrrole-2-carboxylate
SMILESC=CCn1c(C(=O)OCC)cc(CC)c1C
InChIInChI=1S/C13H19NO2/c1-5-8-14-10(4)11(6-2)9-12(14)13(15)16-7-3/h5,9H,1,6-8H2,2-4H3
InChIKeyCCTHQRDALOJQRL-UHFFFAOYSA-N
XLogP2.72
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(E)-but-2-enyl]-4-ethyl-5-methylpyrrole-2-carboxylate
CID 18785717
ethyl 1-prop-2-enylindole-2-carboxylate
CID 10398929
ethyl 5-methoxy-1-prop-2-enylindole-2-carboxylate
CID 71427681
ethyl 4,5-diethyl-1-methylpyrrole-2-carboxylate
CID 19374234
ethyl 2-methyl-6-oxo-1-prop-2-enylpyrimidine-5-carboxylate
CID 18172499
4-O-ethyl 3-O-methyl 2-methyl-1-prop-2-enyl-5-propylpyrrole-3,4-dicarboxylate
CID 56642259
ethyl 5-methyl-1-prop-2-enylimidazole-4-carboxylate
CID 11550156
ethyl 4-acetyl-1-but-3-enylpyrrole-2-carboxylate
CID 135044670
ethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate
CID 766694
ethyl 1-amino-4-methylpyrrole-2-carboxylate
CID 90069465
ethyl 2,4-dioxo-3-prop-2-enyl-1H-quinazoline-7-carboxylate
CID 53243737
ethyl 6-methyl-3-oxo-2-prop-2-enylpyridazine-4-carboxylate
CID 100752742

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-5-methyl-1-prop-2-enylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-ethyl-5-methyl-1-prop-2-enylpyrrole-2-carboxylate (CID 18785620) is ethyl 4-ethyl-5-methyl-1-prop-2-enylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-5-methyl-1-prop-2-enylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-ethyl-5-methyl-1-prop-2-enylpyrrole-2-carboxylate is C=CCn1c(C(=O)OCC)cc(CC)c1C.
What is the InChIKey of ethyl 4-ethyl-5-methyl-1-prop-2-enylpyrrole-2-carboxylate?
The InChIKey is CCTHQRDALOJQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-5-8-14-10(4)11(6-2)9-12(14)13(15)16-7-3/h5,9H,1,6-8H2,2-4H3.
What are the key properties of ethyl 4-ethyl-5-methyl-1-prop-2-enylpyrrole-2-carboxylate?
ethyl 4-ethyl-5-methyl-1-prop-2-enylpyrrole-2-carboxylate has a molecular weight of 221.30 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-5-methyl-1-prop-2-enylpyrrole-2-carboxylate is sourced from PubChem (CID 18785620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).