methyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate

C13H12N2O4 — CID 168702170

IUPACmethyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC(O)CC2=O)c(C#N)c1
InChIInChI=1S/C13H12N2O4/c1-19-13(18)8-2-3-11(9(4-8)6-14)15-7-10(16)5-12(15)17/h2-4,10,16H,5,7H2,1H3
InChIKeyNNDHUKJFXXELKO-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.44
Rot. Bonds2

About methyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate

methyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate (PubChem CID 168702170) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is methyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
PubChem CID168702170
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Namemethyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC(O)CC2=O)c(C#N)c1
InChIInChI=1S/C13H12N2O4/c1-19-13(18)8-2-3-11(9(4-8)6-14)15-7-10(16)5-12(15)17/h2-4,10,16H,5,7H2,1H3
InChIKeyNNDHUKJFXXELKO-UHFFFAOYSA-N
XLogP0.44
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate
CID 168699432
methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-cyanobenzoate
CID 168696400
methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702177
methyl 3-cyano-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
CID 168713930
methyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate
CID 168672958
5-chloro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzonitrile
CID 168703507
methyl 3-cyano-4-morpholin-4-ylbenzoate
CID 155293483
methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694787
methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
CID 168702197
methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)-3-methylbenzoate
CID 168688036
4-bromo-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzonitrile
CID 107801564
methyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702189

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate (CID 168702170) is methyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate is COC(=O)c1ccc(N2CC(O)CC2=O)c(C#N)c1.
What is the InChIKey of methyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is NNDHUKJFXXELKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-19-13(18)8-2-3-11(9(4-8)6-14)15-7-10(16)5-12(15)17/h2-4,10,16H,5,7H2,1H3.
What are the key properties of methyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate?
methyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 260.25 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 168702170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).