5-methyl-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid

C14H17NO4 — CID 114824330

IUPAC5-methyl-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
SMILESCc1ccc(NC(=O)C2COC(C)C2)c(C(=O)O)c1
InChIInChI=1S/C14H17NO4/c1-8-3-4-12(11(5-8)14(17)18)15-13(16)10-6-9(2)19-7-10/h3-5,9-10H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNJFJSPQMBXJUTP-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.06
Rot. Bonds3

About 5-methyl-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid

5-methyl-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid (PubChem CID 114824330) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 5-methyl-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
PubChem CID114824330
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name5-methyl-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
SMILESCc1ccc(NC(=O)C2COC(C)C2)c(C(=O)O)c1
InChIInChI=1S/C14H17NO4/c1-8-3-4-12(11(5-8)14(17)18)15-13(16)10-6-9(2)19-7-10/h3-5,9-10H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNJFJSPQMBXJUTP-UHFFFAOYSA-N
XLogP2.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-(thiane-4-carbonylamino)benzoic acid
CID 120537831
5-methyl-2-(oxane-3-carbonylamino)benzoic acid
CID 62761030
5-methyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)benzoic acid
CID 104539531
2-hydroxy-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
CID 114824292
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide
CID 114826639
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide
CID 114827094
2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid
CID 98115664
3,5-dibromo-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
CID 114824438
5-methyl-2-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 102778964
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-5-methyloxolane-3-carboxamide
CID 114826565
2-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]amino]-5-methylbenzoic acid
CID 108805793
2-[(2-aminocyclohexanecarbonyl)amino]-5-methylbenzoic acid
CID 64823038

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid?
The IUPAC name of 5-methyl-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid (CID 114824330) is 5-methyl-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 5-methyl-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid is Cc1ccc(NC(=O)C2COC(C)C2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid?
The InChIKey is NJFJSPQMBXJUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-8-3-4-12(11(5-8)14(17)18)15-13(16)10-6-9(2)19-7-10/h3-5,9-10H,6-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-methyl-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid?
5-methyl-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid has a molecular weight of 263.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 114824330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).