methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate

C11H14N2O4 — CID 583948

IUPACmethyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCCOC(=O)C(C#N)C1=NC(C(=O)OC)CC1
InChIInChI=1S/C11H14N2O4/c1-3-17-10(14)7(6-12)8-4-5-9(13-8)11(15)16-2/h7,9H,3-5H2,1-2H3
InChIKeyIXWRAJMMLDYKAF-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.47
Rot. Bonds4

About methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate

methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 583948) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID583948
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Namemethyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCCOC(=O)C(C#N)C1=NC(C(=O)OC)CC1
InChIInChI=1S/C11H14N2O4/c1-3-17-10(14)7(6-12)8-4-5-9(13-8)11(15)16-2/h7,9H,3-5H2,1-2H3
InChIKeyIXWRAJMMLDYKAF-UHFFFAOYSA-N
XLogP0.47
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 124506439
ethyl 2-cyano-2-(4,6-dimethylpyrimidin-2-yl)acetate
CID 12915491
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
ethyl 2-cyano-2-[4-(cyclopropylsulfamoyl)phenyl]acetate
CID 104571450
ethyl 2-cyano-2-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)acetate
CID 14515317
ethyl 2-cyano-2-(3-oxocyclohexyl)acetate
CID 11183406
ethyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 13432076
ethyl 5-cyclooctyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 145446733
methyl (2R)-5-(2-acetylhydrazinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 93487932
diethyl 2,4-dicyanopentanedioate
CID 15932776
ethyl 2-cyano-2-(6-methoxy-3-pyridinyl)acetate
CID 118104999
4-O-ethyl 1-O-methyl 2-cyano-2,3-dicyclopentylbutanedioate
CID 141391779

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 583948) is methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate is CCOC(=O)C(C#N)C1=NC(C(=O)OC)CC1.
What is the InChIKey of methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is IXWRAJMMLDYKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-3-17-10(14)7(6-12)8-4-5-9(13-8)11(15)16-2/h7,9H,3-5H2,1-2H3.
What are the key properties of methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 238.24 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 583948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).