3-methyl-4-(oxolane-2-carbonylamino)benzoic acid

C13H15NO4 — CID 16774236

IUPAC3-methyl-4-(oxolane-2-carbonylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)C1CCCO1
InChIInChI=1S/C13H15NO4/c1-8-7-9(13(16)17)4-5-10(8)14-12(15)11-3-2-6-18-11/h4-5,7,11H,2-3,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyPOHXGDZNLDFGHT-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.81
Rot. Bonds3

About 3-methyl-4-(oxolane-2-carbonylamino)benzoic acid

3-methyl-4-(oxolane-2-carbonylamino)benzoic acid (PubChem CID 16774236) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-methyl-4-(oxolane-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(oxolane-2-carbonylamino)benzoic acid
PubChem CID16774236
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-methyl-4-(oxolane-2-carbonylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)C1CCCO1
InChIInChI=1S/C13H15NO4/c1-8-7-9(13(16)17)4-5-10(8)14-12(15)11-3-2-6-18-11/h4-5,7,11H,2-3,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyPOHXGDZNLDFGHT-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

3-bromo-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855724
N-(4-chloro-2-methylphenyl)oxolane-2-carboxamide
CID 42906730
4-fluoro-3-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855570
(2S)-N-[4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7926588
2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 104855634
(2S)-N-(4-bromo-2-methylphenyl)oxetane-2-carboxamide
CID 97247026
(2R)-N-(5-bromo-2-methylphenyl)oxolane-2-carboxamide
CID 103849959
5-acetamido-2-(oxolane-2-carbonylamino)benzoic acid
CID 18071014
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
2-methyl-3-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 7248012
2-methyl-5-(oxolane-2-carbonylamino)benzoic acid
CID 63652254
2-[[(2R)-oxolane-2-carbonyl]amino]-5-(trifluoromethyl)benzoic acid
CID 104855806

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(oxolane-2-carbonylamino)benzoic acid?
The IUPAC name of 3-methyl-4-(oxolane-2-carbonylamino)benzoic acid (CID 16774236) is 3-methyl-4-(oxolane-2-carbonylamino)benzoic acid.
What is the SMILES notation for 3-methyl-4-(oxolane-2-carbonylamino)benzoic acid?
The canonical SMILES for 3-methyl-4-(oxolane-2-carbonylamino)benzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)C1CCCO1.
What is the InChIKey of 3-methyl-4-(oxolane-2-carbonylamino)benzoic acid?
The InChIKey is POHXGDZNLDFGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8-7-9(13(16)17)4-5-10(8)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 3-methyl-4-(oxolane-2-carbonylamino)benzoic acid?
3-methyl-4-(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 3-methyl-4-(oxolane-2-carbonylamino)benzoic acid is sourced from PubChem (CID 16774236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).