(2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-acetyloxyphenyl)benzoate

C21H21NO5 — CID 7515162

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2cccc(C(=O)OCC(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C21H21NO5/c1-15(23)27-19-9-7-16(8-10-19)17-5-4-6-18(13-17)21(25)26-14-20(24)22-11-2-3-12-22/h4-10,13H,2-3,11-12,14H2,1H3
InChIKeyIZJIULWBZUDEDL-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.06
Rot. Bonds5

About (2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-acetyloxyphenyl)benzoate

(2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-acetyloxyphenyl)benzoate (PubChem CID 7515162) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-acetyloxyphenyl)benzoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-acetyloxyphenyl)benzoate
PubChem CID7515162
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2cccc(C(=O)OCC(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C21H21NO5/c1-15(23)27-19-9-7-16(8-10-19)17-5-4-6-18(13-17)21(25)26-14-20(24)22-11-2-3-12-22/h4-10,13H,2-3,11-12,14H2,1H3
InChIKeyIZJIULWBZUDEDL-UHFFFAOYSA-N
XLogP3.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate
CID 17397284
[2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate
CID 23990780
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
(4-fluorophenyl) 3-(4-acetyloxyphenyl)benzoate
CID 2339044
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 7789969
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23971813
butan-2-yl 3-(4-acetyloxyphenyl)benzoate
CID 2891518
[3-(4-ethoxyphenyl)phenyl]-pyrrolidin-1-ylmethanone
CID 162660899
[4-[3-(2-hydroxyethylcarbamoyl)phenyl]phenyl] acetate
CID 2274112
(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate;propane
CID 145271189
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-nitrobenzoate
CID 7768777
(2-oxocyclopentyl) 3-(4-acetyloxyphenyl)benzoate
CID 4875353

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-acetyloxyphenyl)benzoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-acetyloxyphenyl)benzoate (CID 7515162) is (2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-acetyloxyphenyl)benzoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-acetyloxyphenyl)benzoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-acetyloxyphenyl)benzoate is CC(=O)Oc1ccc(-c2cccc(C(=O)OCC(=O)N3CCCC3)c2)cc1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-acetyloxyphenyl)benzoate?
The InChIKey is IZJIULWBZUDEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-15(23)27-19-9-7-16(8-10-19)17-5-4-6-18(13-17)21(25)26-14-20(24)22-11-2-3-12-22/h4-10,13H,2-3,11-12,14H2,1H3.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-acetyloxyphenyl)benzoate?
(2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-acetyloxyphenyl)benzoate has a molecular weight of 367.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-acetyloxyphenyl)benzoate is sourced from PubChem (CID 7515162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).