3-(oxan-4-ylcarbamoyl)benzoic acid

C13H15NO4 — CID 43610555

IUPAC3-(oxan-4-ylcarbamoyl)benzoic acid
SMILESO=C(O)c1cccc(C(=O)NC2CCOCC2)c1
InChIInChI=1S/C13H15NO4/c15-12(14-11-4-6-18-7-5-11)9-2-1-3-10(8-9)13(16)17/h1-3,8,11H,4-7H2,(H,14,15)(H,16,17)
InChIKeyWQUFWXDNNWAYBB-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.29
Rot. Bonds3

About 3-(oxan-4-ylcarbamoyl)benzoic acid

3-(oxan-4-ylcarbamoyl)benzoic acid (PubChem CID 43610555) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(oxan-4-ylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name3-(oxan-4-ylcarbamoyl)benzoic acid
PubChem CID43610555
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-(oxan-4-ylcarbamoyl)benzoic acid
SMILESO=C(O)c1cccc(C(=O)NC2CCOCC2)c1
InChIInChI=1S/C13H15NO4/c15-12(14-11-4-6-18-7-5-11)9-2-1-3-10(8-9)13(16)17/h1-3,8,11H,4-7H2,(H,14,15)(H,16,17)
InChIKeyWQUFWXDNNWAYBB-UHFFFAOYSA-N
XLogP1.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(chloromethyl)-N-(oxan-4-yl)benzamide
CID 43610029
3-chloro-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
CID 126834663
3-[(3-methylcyclobutyl)carbamoyl]benzoic acid
CID 115910449
3-[(3,4-dimethylcyclohexyl)carbamoyl]benzoic acid
CID 64742565
N-cyclopentyl-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide
CID 118304127
3-tert-butyl-N-cyclopropylbenzamide
CID 59732225
3-(1,3-dimethylpyrazol-4-yl)-N-(oxan-4-yl)benzamide
CID 118792986
3-N-cyclopropyl-1-N-(2,6-dichlorophenyl)benzene-1,3-dicarboxamide
CID 109050846
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
N-(oxolan-3-yl)-3-sulfamoylbenzamide
CID 80712621
3-[[(1R)-1-[(3R)-oxolan-3-yl]ethyl]carbamoyl]benzoic acid
CID 124595766
3-[(6-oxopiperidin-3-yl)carbamoyl]benzoic acid
CID 63662325

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylcarbamoyl)benzoic acid?
The IUPAC name of 3-(oxan-4-ylcarbamoyl)benzoic acid (CID 43610555) is 3-(oxan-4-ylcarbamoyl)benzoic acid.
What is the SMILES notation for 3-(oxan-4-ylcarbamoyl)benzoic acid?
The canonical SMILES for 3-(oxan-4-ylcarbamoyl)benzoic acid is O=C(O)c1cccc(C(=O)NC2CCOCC2)c1.
What is the InChIKey of 3-(oxan-4-ylcarbamoyl)benzoic acid?
The InChIKey is WQUFWXDNNWAYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-12(14-11-4-6-18-7-5-11)9-2-1-3-10(8-9)13(16)17/h1-3,8,11H,4-7H2,(H,14,15)(H,16,17).
What are the key properties of 3-(oxan-4-ylcarbamoyl)benzoic acid?
3-(oxan-4-ylcarbamoyl)benzoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylcarbamoyl)benzoic acid is sourced from PubChem (CID 43610555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).