methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate

C13H12N2O3 — CID 82041731

IUPACmethyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC(C#N)CC2=O)cc1
InChIInChI=1S/C13H12N2O3/c1-18-13(17)10-2-4-11(5-3-10)15-8-9(7-14)6-12(15)16/h2-5,9H,6,8H2,1H3
InChIKeyMWCCNWWFHNEMIN-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.35
Rot. Bonds2

About methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate

methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate (PubChem CID 82041731) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate
PubChem CID82041731
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Namemethyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC(C#N)CC2=O)cc1
InChIInChI=1S/C13H12N2O3/c1-18-13(17)10-2-4-11(5-3-10)15-8-9(7-14)6-12(15)16/h2-5,9H,6,8H2,1H3
InChIKeyMWCCNWWFHNEMIN-UHFFFAOYSA-N
XLogP1.35
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83726248
methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670030
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507353
(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonitrile
CID 42260431
methyl 4-(5-hydroxy-2-oxopiperidin-1-yl)benzoate
CID 117013948
4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
CID 107794229
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666701
(4-methoxycarbonylphenyl) (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057135
methyl 4-(3-cyano-4-oxopyrrolidin-1-yl)benzoate;hydrate
CID 51062060
methyl 4-(6-cyano-2-oxo-1,3-oxazinan-3-yl)benzoate
CID 117010510
methyl 4-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzoate
CID 117008948
methyl 4-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]benzoate
CID 70498190

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate (CID 82041731) is methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate is COC(=O)c1ccc(N2CC(C#N)CC2=O)cc1.
What is the InChIKey of methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is MWCCNWWFHNEMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-18-13(17)10-2-4-11(5-3-10)15-8-9(7-14)6-12(15)16/h2-5,9H,6,8H2,1H3.
What are the key properties of methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate?
methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 244.25 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 82041731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).