[2-(oxiran-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)phenyl] acetate

C15H17NO4 — CID 88725078

IUPAC[2-(oxiran-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(N2CCCC2=O)cc1CC1CO1
InChIInChI=1S/C15H17NO4/c1-10(17)20-14-5-4-12(16-6-2-3-15(16)18)7-11(14)8-13-9-19-13/h4-5,7,13H,2-3,6,8-9H2,1H3
InChIKeyUCLLPUPOPINUGS-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.68
Rot. Bonds4

About [2-(oxiran-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)phenyl] acetate

[2-(oxiran-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)phenyl] acetate (PubChem CID 88725078) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is [2-(oxiran-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-(oxiran-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)phenyl] acetate
PubChem CID88725078
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name[2-(oxiran-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(N2CCCC2=O)cc1CC1CO1
InChIInChI=1S/C15H17NO4/c1-10(17)20-14-5-4-12(16-6-2-3-15(16)18)7-11(14)8-13-9-19-13/h4-5,7,13H,2-3,6,8-9H2,1H3
InChIKeyUCLLPUPOPINUGS-UHFFFAOYSA-N
XLogP1.68
TPSA59.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[2-(oxiran-2-ylmethyl)phenyl] acetate
CID 14713764
2-(3,4-dimethoxyphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 7686452
1-[3-(methoxymethyl)-4-morpholin-4-ylphenyl]pyrrolidin-2-one
CID 59165535
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-[4-(2-ethylmorpholine-4-carbonyl)phenyl]pyrrolidin-2-one
CID 42943561
1-(3-iodo-4-methylphenyl)pyrrolidin-2-one
CID 70646399
N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 7686436
(2,3,6-trimethylphenyl) 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
CID 26691155
(2-bromo-4-chlorophenyl) 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
CID 26705104
[4-(2-sulfanylidenepyrrolidin-1-yl)phenyl] acetate
CID 45118753
1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 70195701
2-hydroxy-4-(2-oxopyrrolidin-1-yl)benzoic acid
CID 5210283

Frequently Asked Questions

What is the IUPAC name of [2-(oxiran-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)phenyl] acetate?
The IUPAC name of [2-(oxiran-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)phenyl] acetate (CID 88725078) is [2-(oxiran-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)phenyl] acetate.
What is the SMILES notation for [2-(oxiran-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)phenyl] acetate?
The canonical SMILES for [2-(oxiran-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)phenyl] acetate is CC(=O)Oc1ccc(N2CCCC2=O)cc1CC1CO1.
What is the InChIKey of [2-(oxiran-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)phenyl] acetate?
The InChIKey is UCLLPUPOPINUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-10(17)20-14-5-4-12(16-6-2-3-15(16)18)7-11(14)8-13-9-19-13/h4-5,7,13H,2-3,6,8-9H2,1H3.
What are the key properties of [2-(oxiran-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)phenyl] acetate?
[2-(oxiran-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)phenyl] acetate has a molecular weight of 275.30 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxiran-2-ylmethyl)-4-(2-oxopyrrolidin-1-yl)phenyl] acetate is sourced from PubChem (CID 88725078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).