ethyl 4-acetyl-1-but-3-enylpyrrole-2-carboxylate

C13H17NO3 — CID 135044670

IUPACethyl 4-acetyl-1-but-3-enylpyrrole-2-carboxylate
SMILESC=CCCn1cc(C(C)=O)cc1C(=O)OCC
InChIInChI=1S/C13H17NO3/c1-4-6-7-14-9-11(10(3)15)8-12(14)13(16)17-5-2/h4,8-9H,1,5-7H2,2-3H3
InChIKeyQYRGDVNQZPPFGB-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.44
Rot. Bonds6

About ethyl 4-acetyl-1-but-3-enylpyrrole-2-carboxylate

ethyl 4-acetyl-1-but-3-enylpyrrole-2-carboxylate (PubChem CID 135044670) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl 4-acetyl-1-but-3-enylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-1-but-3-enylpyrrole-2-carboxylate
PubChem CID135044670
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl 4-acetyl-1-but-3-enylpyrrole-2-carboxylate
SMILESC=CCCn1cc(C(C)=O)cc1C(=O)OCC
InChIInChI=1S/C13H17NO3/c1-4-6-7-14-9-11(10(3)15)8-12(14)13(16)17-5-2/h4,8-9H,1,5-7H2,2-3H3
InChIKeyQYRGDVNQZPPFGB-UHFFFAOYSA-N
XLogP2.44
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetyl-1-but-3-enylpyrrol-2-yl)ethanone
CID 71551400
diethyl 1-(3-cyanopropyl)pyrrole-2,4-dicarboxylate
CID 67228752
ethyl 4-ethyl-5-methyl-1-prop-2-enylpyrrole-2-carboxylate
CID 18785620
ethyl 1-ethyl-4-iodopyrrole-2-carboxylate
CID 68698718
ethyl 1-hept-6-enylpyrazole-4-carboxylate
CID 107007566
ethyl 4-chlorosulfonyl-1-propylpyrrole-2-carboxylate
CID 114611653
4-acetyl-1-(2-phenoxyethyl)pyrrole-2-carboxylic acid
CID 114604651
5-acetyl-3-ethoxy-1-ethylpyridin-2-one
CID 155595683
ethyl 1-prop-2-enylindole-2-carboxylate
CID 10398929
ethyl 3-(furan-2-yl)-1-prop-2-enylpyrazole-5-carboxylate
CID 102529962
ethyl 4-amino-3-ethenyl-1-methylpyrrole-2-carboxylate
CID 146496132
ethyl 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate
CID 47437604

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-1-but-3-enylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-acetyl-1-but-3-enylpyrrole-2-carboxylate (CID 135044670) is ethyl 4-acetyl-1-but-3-enylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-1-but-3-enylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-acetyl-1-but-3-enylpyrrole-2-carboxylate is C=CCCn1cc(C(C)=O)cc1C(=O)OCC.
What is the InChIKey of ethyl 4-acetyl-1-but-3-enylpyrrole-2-carboxylate?
The InChIKey is QYRGDVNQZPPFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-6-7-14-9-11(10(3)15)8-12(14)13(16)17-5-2/h4,8-9H,1,5-7H2,2-3H3.
What are the key properties of ethyl 4-acetyl-1-but-3-enylpyrrole-2-carboxylate?
ethyl 4-acetyl-1-but-3-enylpyrrole-2-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-1-but-3-enylpyrrole-2-carboxylate is sourced from PubChem (CID 135044670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).