3-(butanoylamino)benzoate

C11H12NO3- — CID 5092431

IUPAC3-(butanoylamino)benzoate
SMILESCCCC(=O)Nc1cccc(C(=O)[O-])c1
InChIInChI=1S/C11H13NO3/c1-2-4-10(13)12-9-6-3-5-8(7-9)11(14)15/h3,5-7H,2,4H2,1H3,(H,12,13)(H,14,15)/p-1
InChIKeyASXLJZIPYBUVFW-UHFFFAOYSA-M
MW206.22 g/mol
LogP0.79
Rot. Bonds4

About 3-(butanoylamino)benzoate

3-(butanoylamino)benzoate (PubChem CID 5092431) has the molecular formula C11H12NO3- and a molecular weight of 206.22 g/mol. Its IUPAC name is 3-(butanoylamino)benzoate.

Molecular Properties

Compound Name3-(butanoylamino)benzoate
PubChem CID5092431
Molecular FormulaC11H12NO3-
Molecular Weight206.22 g/mol
Exact Mass206.08
IUPAC Name3-(butanoylamino)benzoate
SMILESCCCC(=O)Nc1cccc(C(=O)[O-])c1
InChIInChI=1S/C11H13NO3/c1-2-4-10(13)12-9-6-3-5-8(7-9)11(14)15/h3,5-7H,2,4H2,1H3,(H,12,13)(H,14,15)/p-1
InChIKeyASXLJZIPYBUVFW-UHFFFAOYSA-M
XLogP0.79
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-acetylanilino)-4-oxobutanoate
CID 3285979
3-[4,4-bis(ethoxycarbonyl)octanoylamino]benzoate
CID 7431706
3-(butanoylamino)-N-(1,2,4-triazol-4-yl)benzamide
CID 21369517
N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 17189167
N-[3-(butanoylamino)phenyl]-4-chlorobutanamide
CID 17187674
3-(heptanoylamino)benzamide
CID 54789184
3-[[2-[4-(butanoylamino)anilino]acetyl]amino]-N-methylbenzamide
CID 54837270
N-(3-methylsulfonylphenyl)butanamide
CID 37391541
N-[3-(butanoylamino)phenyl]-4-tert-butylbenzamide
CID 4003152
3-(butanoylamino)-N-(3-chloro-4-fluorophenyl)benzamide
CID 26166630
N-[3-[[2-[3-(butanoylamino)anilino]-2-oxoethyl]amino]phenyl]benzamide
CID 54839157
N-(3-acetylphenyl)propanamide
CID 903063

Frequently Asked Questions

What is the IUPAC name of 3-(butanoylamino)benzoate?
The IUPAC name of 3-(butanoylamino)benzoate (CID 5092431) is 3-(butanoylamino)benzoate.
What is the SMILES notation for 3-(butanoylamino)benzoate?
The canonical SMILES for 3-(butanoylamino)benzoate is CCCC(=O)Nc1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-(butanoylamino)benzoate?
The InChIKey is ASXLJZIPYBUVFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO3/c1-2-4-10(13)12-9-6-3-5-8(7-9)11(14)15/h3,5-7H,2,4H2,1H3,(H,12,13)(H,14,15)/p-1.
What are the key properties of 3-(butanoylamino)benzoate?
3-(butanoylamino)benzoate has a molecular weight of 206.22 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butanoylamino)benzoate is sourced from PubChem (CID 5092431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).