ethyl 1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

C11H17NO4 — CID 54687604

IUPACethyl 1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCCCN1CC(C(=O)OCC)=C(O)C1=O
InChIInChI=1S/C11H17NO4/c1-3-5-6-12-7-8(9(13)10(12)14)11(15)16-4-2/h13H,3-7H2,1-2H3
InChIKeyDXTWHAVRIJHSNP-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.00
Rot. Bonds5

About ethyl 1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

ethyl 1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 54687604) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl 1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID54687604
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameethyl 1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCCCN1CC(C(=O)OCC)=C(O)C1=O
InChIInChI=1S/C11H17NO4/c1-3-5-6-12-7-8(9(13)10(12)14)11(15)16-4-2/h13H,3-7H2,1-2H3
InChIKeyDXTWHAVRIJHSNP-UHFFFAOYSA-N
XLogP1.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 54677755
ethyl N-methyl-4-hydroxy-5-oxo-3-pyrroline-3-carboxylate iron chelate
CID 54677458
ethyl 1-(cyclohexylmethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54738262
ethyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate
CID 54706681
ethyl 4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 54744027
ethyl 1-tert-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54711966
Methyl 1-ethoxy-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 54680385
ethyl 4-hydroxy-5-oxo-1-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]-2H-pyrrole-3-carboxylate
CID 156703978
Diethyl 4-methoxy-2,5-dihydro-1h-pyrrole-1,3-dicarboxylate
CID 281620
Methyl 4-hydroxy-1-methyl-2-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 54697090
1-tert-Butyl 3-ethyl 4-hydroxy-2-oxo-1H-pyrrole-1,3(2H,5H)-dicarboxylate
CID 118989013
ethyl 1-ethyl-4-methoxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 39733378

Frequently Asked Questions

What is the IUPAC name of ethyl 1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (CID 54687604) is ethyl 1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is CCCCN1CC(C(=O)OCC)=C(O)C1=O.
What is the InChIKey of ethyl 1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is DXTWHAVRIJHSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-5-6-12-7-8(9(13)10(12)14)11(15)16-4-2/h13H,3-7H2,1-2H3.
What are the key properties of ethyl 1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 54687604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).