[(1S)-1-cyanoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

C14H12N2O4 — CID 7204595

IUPAC[(1S)-1-cyanoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESC[C@@H](C#N)OC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C14H12N2O4/c1-9(8-15)20-14(19)10-3-2-4-11(7-10)16-12(17)5-6-13(16)18/h2-4,7,9H,5-6H2,1H3/t9-/m0/s1
InChIKeyYGJPCVGOHUZZSA-VIFPVBQESA-N
MW272.26 g/mol
LogP1.41
Rot. Bonds3

About [(1S)-1-cyanoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

[(1S)-1-cyanoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 7204595) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID7204595
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name[(1S)-1-cyanoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESC[C@@H](C#N)OC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C14H12N2O4/c1-9(8-15)20-14(19)10-3-2-4-11(7-10)16-12(17)5-6-13(16)18/h2-4,7,9H,5-6H2,1H3/t9-/m0/s1
InChIKeyYGJPCVGOHUZZSA-VIFPVBQESA-N
XLogP1.41
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728071
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8732386
1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 3-(2,5-dioxopyrrol-1-yl)benzoate
CID 90373482
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8732340
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307143
[2-(methylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204522
1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane
CID 145439444
1-cyanoethyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 4030036
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8732257
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8732402
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8849577
(2S)-3-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxo-2-pyridin-2-ylpropanenitrile
CID 40647072

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [(1S)-1-cyanoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 7204595) is [(1S)-1-cyanoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [(1S)-1-cyanoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is C[C@@H](C#N)OC(=O)c1cccc(N2C(=O)CCC2=O)c1.
What is the InChIKey of [(1S)-1-cyanoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is YGJPCVGOHUZZSA-VIFPVBQESA-N. The full InChI is InChI=1S/C14H12N2O4/c1-9(8-15)20-14(19)10-3-2-4-11(7-10)16-12(17)5-6-13(16)18/h2-4,7,9H,5-6H2,1H3/t9-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
[(1S)-1-cyanoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 272.26 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 7204595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).