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

C14H13N3O4 — CID 168696400

IUPACmethyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-cyanobenzoate
SMILESCOC(=O)c1ccc(N2CC(C(N)=O)CC2=O)c(C#N)c1
InChIInChI=1S/C14H13N3O4/c1-21-14(20)8-2-3-11(9(4-8)6-15)17-7-10(13(16)19)5-12(17)18/h2-4,10H,5,7H2,1H3,(H2,16,19)
InChIKeyBMLAPZXHOFSBSS-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.18
Rot. Bonds3

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

methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-cyanobenzoate (PubChem CID 168696400) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-cyanobenzoate.

Molecular Properties

Compound Namemethyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-cyanobenzoate
PubChem CID168696400
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Namemethyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-cyanobenzoate
SMILESCOC(=O)c1ccc(N2CC(C(N)=O)CC2=O)c(C#N)c1
InChIInChI=1S/C14H13N3O4/c1-21-14(20)8-2-3-11(9(4-8)6-15)17-7-10(13(16)19)5-12(17)18/h2-4,10H,5,7H2,1H3,(H2,16,19)
InChIKeyBMLAPZXHOFSBSS-UHFFFAOYSA-N
XLogP0.18
TPSA113.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.18
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 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702170
methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoate
CID 168696403
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
methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694787
methyl 1-(2-amino-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693319
methyl 1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694884
1-(5-carbamoyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 50873701
methyl 5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-6-(methylamino)pyridine-3-carboxylate
CID 168696363
methyl 2-amino-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)benzoate
CID 168696431
methyl 3-bromo-4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzoate
CID 168696674

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-cyanobenzoate?
The IUPAC name of methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-cyanobenzoate (CID 168696400) is methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-cyanobenzoate.
What is the SMILES notation for methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-cyanobenzoate?
The canonical SMILES for methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-cyanobenzoate is COC(=O)c1ccc(N2CC(C(N)=O)CC2=O)c(C#N)c1.
What is the InChIKey of methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-cyanobenzoate?
The InChIKey is BMLAPZXHOFSBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-21-14(20)8-2-3-11(9(4-8)6-15)17-7-10(13(16)19)5-12(17)18/h2-4,10H,5,7H2,1H3,(H2,16,19).
What are the key properties of methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-cyanobenzoate?
methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-cyanobenzoate has a molecular weight of 287.28 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-cyanobenzoate is sourced from PubChem (CID 168696400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).