[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate

C17H19NO5 — CID 52889690

IUPAC[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate
SMILESCCc1ccc(C(=O)[C@H](C)OC(=O)CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C17H19NO5/c1-3-12-4-6-13(7-5-12)17(22)11(2)23-16(21)10-18-14(19)8-9-15(18)20/h4-7,11H,3,8-10H2,1-2H3/t11-/m0/s1
InChIKeyWXEFSTQSGFFMGY-NSHDSACASA-N
MW317.34 g/mol
LogP1.51
Rot. Bonds6

About [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate

[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate (PubChem CID 52889690) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate
PubChem CID52889690
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate
SMILESCCc1ccc(C(=O)[C@H](C)OC(=O)CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C17H19NO5/c1-3-12-4-6-13(7-5-12)17(22)11(2)23-16(21)10-18-14(19)8-9-15(18)20/h4-7,11H,3,8-10H2,1-2H3/t11-/m0/s1
InChIKeyWXEFSTQSGFFMGY-NSHDSACASA-N
XLogP1.51
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.51
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

[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 52889689
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7691261
1-[2-(4-ethylphenyl)-2-oxoethyl]azepane-2,7-dione
CID 62023043
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 6-hydroxy-5,5-bis(hydroxymethyl)hexanoate
CID 99794837
4-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239598
2-ethoxy-1-(4-ethylphenyl)propan-1-one
CID 43799619
butyl (2R)-2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]oxypropanoate
CID 95636366
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951318
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763826
(1-oxo-1-phenylpropan-2-yl) 2-(2-oxoazepan-1-yl)acetate
CID 55311890
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46609915
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7698131

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate?
The IUPAC name of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate (CID 52889690) is [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate.
What is the SMILES notation for [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate?
The canonical SMILES for [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate is CCc1ccc(C(=O)[C@H](C)OC(=O)CN2C(=O)CCC2=O)cc1.
What is the InChIKey of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate?
The InChIKey is WXEFSTQSGFFMGY-NSHDSACASA-N. The full InChI is InChI=1S/C17H19NO5/c1-3-12-4-6-13(7-5-12)17(22)11(2)23-16(21)10-18-14(19)8-9-15(18)20/h4-7,11H,3,8-10H2,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate?
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate has a molecular weight of 317.34 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate is sourced from PubChem (CID 52889690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).