1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-methoxy-2H-pyrrol-5-one

C16H17NO4 — CID 67487599

IUPAC1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-methoxy-2H-pyrrol-5-one
SMILESCOC1=CC(=O)N(C(Cc2ccccc2)C2=COCO2)C1
InChIInChI=1S/C16H17NO4/c1-19-13-8-16(18)17(9-13)14(15-10-20-11-21-15)7-12-5-3-2-4-6-12/h2-6,8,10,14H,7,9,11H2,1H3
InChIKeyUUDZWHITGNEGMI-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.82
Rot. Bonds5

About 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-methoxy-2H-pyrrol-5-one

1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-methoxy-2H-pyrrol-5-one (PubChem CID 67487599) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-methoxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-methoxy-2H-pyrrol-5-one
PubChem CID67487599
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-methoxy-2H-pyrrol-5-one
SMILESCOC1=CC(=O)N(C(Cc2ccccc2)C2=COCO2)C1
InChIInChI=1S/C16H17NO4/c1-19-13-8-16(18)17(9-13)14(15-10-20-11-21-15)7-12-5-3-2-4-6-12/h2-6,8,10,14H,7,9,11H2,1H3
InChIKeyUUDZWHITGNEGMI-UHFFFAOYSA-N
XLogP1.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-dioxol-4-yl)-2-methyl-4-phenylbutanal
CID 87453615
ethyl 3-(1,3-dioxol-4-yl)-4-phenylbutanoate
CID 68692029
4-(3,4-dimethoxyphenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylic acid
CID 57306554
3-amino-6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-phenylisoquinolin-1-one
CID 69156916
6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde
CID 90906552
ethane;3-methoxy-1-phenyl-2H-pyrrol-5-one
CID 90934034
9-amino-5-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrrolo[3,4-b]quinolin-1-ol
CID 136596591
6-tert-butyl-8-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 69483570
5-[3-(1,3-dioxol-4-yl)-4-phenylbutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 69443276
1-benzyl-3-methoxy-6,6-dimethyl-2H-pyridin-5-one
CID 164670695
methyl 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazine-2-carboxylate
CID 69304061
4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
CID 57284779

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-methoxy-2H-pyrrol-5-one?
The IUPAC name of 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-methoxy-2H-pyrrol-5-one (CID 67487599) is 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-methoxy-2H-pyrrol-5-one.
What is the SMILES notation for 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-methoxy-2H-pyrrol-5-one?
The canonical SMILES for 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-methoxy-2H-pyrrol-5-one is COC1=CC(=O)N(C(Cc2ccccc2)C2=COCO2)C1.
What is the InChIKey of 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-methoxy-2H-pyrrol-5-one?
The InChIKey is UUDZWHITGNEGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-19-13-8-16(18)17(9-13)14(15-10-20-11-21-15)7-12-5-3-2-4-6-12/h2-6,8,10,14H,7,9,11H2,1H3.
What are the key properties of 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-methoxy-2H-pyrrol-5-one?
1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-methoxy-2H-pyrrol-5-one has a molecular weight of 287.31 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-methoxy-2H-pyrrol-5-one is sourced from PubChem (CID 67487599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).