methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate

C13H13N3O3 — CID 168699432

IUPACmethyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate
SMILESCOC(=O)c1ccc(N2CC(N)CC2=O)c(C#N)c1
InChIInChI=1S/C13H13N3O3/c1-19-13(18)8-2-3-11(9(4-8)6-14)16-7-10(15)5-12(16)17/h2-4,10H,5,7,15H2,1H3
InChIKeyMOHSBNVWMGZMOS-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.41
Rot. Bonds2

About methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate

methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate (PubChem CID 168699432) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate.

Molecular Properties

Compound Namemethyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate
PubChem CID168699432
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Namemethyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate
SMILESCOC(=O)c1ccc(N2CC(N)CC2=O)c(C#N)c1
InChIInChI=1S/C13H13N3O3/c1-19-13(18)8-2-3-11(9(4-8)6-14)16-7-10(15)5-12(16)17/h2-4,10H,5,7,15H2,1H3
InChIKeyMOHSBNVWMGZMOS-UHFFFAOYSA-N
XLogP0.41
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702170
methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-cyanobenzoate
CID 168696400
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
3-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxycarbonylbenzoic acid
CID 168699449
2-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxybenzonitrile
CID 168699547
methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702177
methyl 3-cyano-4-morpholin-4-ylbenzoate
CID 155293483
methyl 3-(4-amino-2-oxopyrrolidin-1-yl)-5-methylthiophene-2-carboxylate
CID 168699910
methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694787
methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-difluorobenzoate
CID 168699418
methyl 1-(2-amino-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693319

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate?
The IUPAC name of methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate (CID 168699432) is methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate.
What is the SMILES notation for methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate?
The canonical SMILES for methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate is COC(=O)c1ccc(N2CC(N)CC2=O)c(C#N)c1.
What is the InChIKey of methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate?
The InChIKey is MOHSBNVWMGZMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-19-13(18)8-2-3-11(9(4-8)6-14)16-7-10(15)5-12(16)17/h2-4,10H,5,7,15H2,1H3.
What are the key properties of methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate?
methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate has a molecular weight of 259.26 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate is sourced from PubChem (CID 168699432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).