[3-(3-oxobutylcarbamoyl)phenyl] acetate

C13H15NO4 — CID 142810993

IUPAC[3-(3-oxobutylcarbamoyl)phenyl] acetate
SMILESCC(=O)CCNC(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C13H15NO4/c1-9(15)6-7-14-13(17)11-4-3-5-12(8-11)18-10(2)16/h3-5,8H,6-7H2,1-2H3,(H,14,17)
InChIKeyLNELQEKVQWYWNK-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.32
Rot. Bonds5

About [3-(3-oxobutylcarbamoyl)phenyl] acetate

[3-(3-oxobutylcarbamoyl)phenyl] acetate (PubChem CID 142810993) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is [3-(3-oxobutylcarbamoyl)phenyl] acetate.

Molecular Properties

Compound Name[3-(3-oxobutylcarbamoyl)phenyl] acetate
PubChem CID142810993
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name[3-(3-oxobutylcarbamoyl)phenyl] acetate
SMILESCC(=O)CCNC(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C13H15NO4/c1-9(15)6-7-14-13(17)11-4-3-5-12(8-11)18-10(2)16/h3-5,8H,6-7H2,1-2H3,(H,14,17)
InChIKeyLNELQEKVQWYWNK-UHFFFAOYSA-N
XLogP1.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-[(3-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537519
[3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537513
[3-(pentylcarbamoyl)phenyl] acetate
CID 89122347
[3-[2-(ethylsulfonylamino)ethylcarbamoyl]phenyl] acetate
CID 108570460
[3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate
CID 108929458
[3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate
CID 108537486
[3-[3-[(2-hydroxybenzoyl)amino]propylcarbamoyl]phenyl] acetate
CID 108929360
[3-[2-[(3,4,5-triethoxybenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108926915
[3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate
CID 108926944
[3-[2-[3-(2-fluorophenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate
CID 108926954
[3-[2-[3-(4-methylphenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate
CID 108537502
[3-[2-[(2-cyclopentylideneacetyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108926995

Frequently Asked Questions

What is the IUPAC name of [3-(3-oxobutylcarbamoyl)phenyl] acetate?
The IUPAC name of [3-(3-oxobutylcarbamoyl)phenyl] acetate (CID 142810993) is [3-(3-oxobutylcarbamoyl)phenyl] acetate.
What is the SMILES notation for [3-(3-oxobutylcarbamoyl)phenyl] acetate?
The canonical SMILES for [3-(3-oxobutylcarbamoyl)phenyl] acetate is CC(=O)CCNC(=O)c1cccc(OC(C)=O)c1.
What is the InChIKey of [3-(3-oxobutylcarbamoyl)phenyl] acetate?
The InChIKey is LNELQEKVQWYWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(15)6-7-14-13(17)11-4-3-5-12(8-11)18-10(2)16/h3-5,8H,6-7H2,1-2H3,(H,14,17).
What are the key properties of [3-(3-oxobutylcarbamoyl)phenyl] acetate?
[3-(3-oxobutylcarbamoyl)phenyl] acetate has a molecular weight of 249.27 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-oxobutylcarbamoyl)phenyl] acetate is sourced from PubChem (CID 142810993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).