2-oxopropyl 3-(propanoylamino)benzoate

C13H15NO4 — CID 954186

IUPAC2-oxopropyl 3-(propanoylamino)benzoate
SMILESCCC(=O)Nc1cccc(C(=O)OCC(C)=O)c1
InChIInChI=1S/C13H15NO4/c1-3-12(16)14-11-6-4-5-10(7-11)13(17)18-8-9(2)15/h4-7H,3,8H2,1-2H3,(H,14,16)
InChIKeyIIBQGFZOGVICCI-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.78
Rot. Bonds5

About 2-oxopropyl 3-(propanoylamino)benzoate

2-oxopropyl 3-(propanoylamino)benzoate (PubChem CID 954186) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-oxopropyl 3-(propanoylamino)benzoate.

Molecular Properties

Compound Name2-oxopropyl 3-(propanoylamino)benzoate
PubChem CID954186
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-oxopropyl 3-(propanoylamino)benzoate
SMILESCCC(=O)Nc1cccc(C(=O)OCC(C)=O)c1
InChIInChI=1S/C13H15NO4/c1-3-12(16)14-11-6-4-5-10(7-11)13(17)18-8-9(2)15/h4-7H,3,8H2,1-2H3,(H,14,16)
InChIKeyIIBQGFZOGVICCI-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetylphenyl)propanamide
CID 903063
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
ethyl 3-acetamidobenzoate
CID 700589
(2-anilino-2-oxoethyl) 3-acetylbenzoate
CID 46860675
[2-(4-carbamoylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582351
N-(4-acetamidophenyl)-3-(propanoylamino)benzamide
CID 17309669
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate
CID 9017331
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582184
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] benzoate
CID 17393277
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-methylbenzoate
CID 27893664

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 3-(propanoylamino)benzoate?
The IUPAC name of 2-oxopropyl 3-(propanoylamino)benzoate (CID 954186) is 2-oxopropyl 3-(propanoylamino)benzoate.
What is the SMILES notation for 2-oxopropyl 3-(propanoylamino)benzoate?
The canonical SMILES for 2-oxopropyl 3-(propanoylamino)benzoate is CCC(=O)Nc1cccc(C(=O)OCC(C)=O)c1.
What is the InChIKey of 2-oxopropyl 3-(propanoylamino)benzoate?
The InChIKey is IIBQGFZOGVICCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-12(16)14-11-6-4-5-10(7-11)13(17)18-8-9(2)15/h4-7H,3,8H2,1-2H3,(H,14,16).
What are the key properties of 2-oxopropyl 3-(propanoylamino)benzoate?
2-oxopropyl 3-(propanoylamino)benzoate has a molecular weight of 249.27 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 3-(propanoylamino)benzoate is sourced from PubChem (CID 954186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).