2-methyl-5-(oxolane-2-carbonylamino)benzoic acid

C13H15NO4 — CID 63652254

IUPAC2-methyl-5-(oxolane-2-carbonylamino)benzoic acid
SMILESCc1ccc(NC(=O)C2CCCO2)cc1C(=O)O
InChIInChI=1S/C13H15NO4/c1-8-4-5-9(7-10(8)13(16)17)14-12(15)11-3-2-6-18-11/h4-5,7,11H,2-3,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyHPGJLASXFONCFB-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.81
Rot. Bonds3

About 2-methyl-5-(oxolane-2-carbonylamino)benzoic acid

2-methyl-5-(oxolane-2-carbonylamino)benzoic acid (PubChem CID 63652254) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-methyl-5-(oxolane-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(oxolane-2-carbonylamino)benzoic acid
PubChem CID63652254
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-methyl-5-(oxolane-2-carbonylamino)benzoic acid
SMILESCc1ccc(NC(=O)C2CCCO2)cc1C(=O)O
InChIInChI=1S/C13H15NO4/c1-8-4-5-9(7-10(8)13(16)17)14-12(15)11-3-2-6-18-11/h4-5,7,11H,2-3,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyHPGJLASXFONCFB-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855634
2-hydroxy-5-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 7268809
2-hydroxy-4-(oxolane-2-carbonylamino)benzoic acid
CID 16775215
5-acetamido-2-(oxolane-2-carbonylamino)benzoic acid
CID 18071014
2-chloro-4-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 113462421
N-[4-(3,4-dimethylanilino)phenyl]oxolane-2-carboxamide
CID 112986357
N-(3-fluoro-4-methylphenyl)oxane-2-carboxamide
CID 155941835
2-methyl-5-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]benzoic acid
CID 119255380
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
N-[3-[(2-aminoacetyl)amino]-4-methylphenyl]oxolane-2-carboxamide
CID 82034969
N-[3-(dimethylsulfamoyl)-4-methylphenyl]oxolane-2-carboxamide
CID 42904547

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(oxolane-2-carbonylamino)benzoic acid?
The IUPAC name of 2-methyl-5-(oxolane-2-carbonylamino)benzoic acid (CID 63652254) is 2-methyl-5-(oxolane-2-carbonylamino)benzoic acid.
What is the SMILES notation for 2-methyl-5-(oxolane-2-carbonylamino)benzoic acid?
The canonical SMILES for 2-methyl-5-(oxolane-2-carbonylamino)benzoic acid is Cc1ccc(NC(=O)C2CCCO2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(oxolane-2-carbonylamino)benzoic acid?
The InChIKey is HPGJLASXFONCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8-4-5-9(7-10(8)13(16)17)14-12(15)11-3-2-6-18-11/h4-5,7,11H,2-3,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-5-(oxolane-2-carbonylamino)benzoic acid?
2-methyl-5-(oxolane-2-carbonylamino)benzoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(oxolane-2-carbonylamino)benzoic acid is sourced from PubChem (CID 63652254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).