5-methyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)benzoic acid

C17H19NO3 — CID 104539531

IUPAC5-methyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)benzoic acid
SMILESCc1ccc(NC(=O)C2C3C4CCC(C4)C23)c(C(=O)O)c1
InChIInChI=1S/C17H19NO3/c1-8-2-5-12(11(6-8)17(20)21)18-16(19)15-13-9-3-4-10(7-9)14(13)15/h2,5-6,9-10,13-15H,3-4,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyGLEYRCXIXTUYEY-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.92
Rot. Bonds3

About 5-methyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)benzoic acid

5-methyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)benzoic acid (PubChem CID 104539531) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 5-methyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)benzoic acid.

Molecular Properties

Compound Name5-methyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)benzoic acid
PubChem CID104539531
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name5-methyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)benzoic acid
SMILESCc1ccc(NC(=O)C2C3C4CCC(C4)C23)c(C(=O)O)c1
InChIInChI=1S/C17H19NO3/c1-8-2-5-12(11(6-8)17(20)21)18-16(19)15-13-9-3-4-10(7-9)14(13)15/h2,5-6,9-10,13-15H,3-4,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyGLEYRCXIXTUYEY-UHFFFAOYSA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-hydroxy-2-methylphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 103820530
2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5-methylbenzoic acid
CID 98115664
(1R,2S,4R,5R)-N-(4-methylphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98126766
5-methyl-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
CID 114824330
5-methyl-2-(thiane-4-carbonylamino)benzoic acid
CID 120537831
(1R,2S,4R,5S)-N-(2-methylphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 685768
(1R,2S,4S,5R)-N-(3,5-dimethylphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98189669
2-[(2-aminocyclohexanecarbonyl)amino]-5-methylbenzoic acid
CID 64823038
(1R,2S,4S,5R)-N-(5-chloro-2-methylphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98197726
5-methyl-2-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 102778964
(1S,2R,4R,5S)-N-(2,4-dichlorophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98230227
5-methyl-2-(oxane-3-carbonylamino)benzoic acid
CID 62761030

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)benzoic acid?
The IUPAC name of 5-methyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)benzoic acid (CID 104539531) is 5-methyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)benzoic acid.
What is the SMILES notation for 5-methyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)benzoic acid?
The canonical SMILES for 5-methyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)benzoic acid is Cc1ccc(NC(=O)C2C3C4CCC(C4)C23)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)benzoic acid?
The InChIKey is GLEYRCXIXTUYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-8-2-5-12(11(6-8)17(20)21)18-16(19)15-13-9-3-4-10(7-9)14(13)15/h2,5-6,9-10,13-15H,3-4,7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-methyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)benzoic acid?
5-methyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)benzoic acid has a molecular weight of 285.34 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)benzoic acid is sourced from PubChem (CID 104539531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).