2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methylbenzoic acid

C17H23NO2 — CID 102726702

IUPAC2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methylbenzoic acid
SMILESCc1ccc(N2CCC[C@H]3CCCC[C@H]32)c(C(=O)O)c1
InChIInChI=1S/C17H23NO2/c1-12-8-9-16(14(11-12)17(19)20)18-10-4-6-13-5-2-3-7-15(13)18/h8-9,11,13,15H,2-7,10H2,1H3,(H,19,20)/t13-,15-/m1/s1
InChIKeyRMYXEUKSBMINCP-UKRRQHHQSA-N
MW273.38 g/mol
LogP3.85
Rot. Bonds2

About 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methylbenzoic acid

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methylbenzoic acid (PubChem CID 102726702) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methylbenzoic acid
PubChem CID102726702
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methylbenzoic acid
SMILESCc1ccc(N2CCC[C@H]3CCCC[C@H]32)c(C(=O)O)c1
InChIInChI=1S/C17H23NO2/c1-12-8-9-16(14(11-12)17(19)20)18-10-4-6-13-5-2-3-7-15(13)18/h8-9,11,13,15H,2-7,10H2,1H3,(H,19,20)/t13-,15-/m1/s1
InChIKeyRMYXEUKSBMINCP-UKRRQHHQSA-N
XLogP3.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methylbenzoic acid with MolForge

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Related Compounds

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2-[2-(2-hydroxyethyl)piperidin-1-yl]-5-methylbenzoic acid
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2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929996
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-methylbenzenecarbothioamide
CID 62302263
4-(2-cyclopentylpyrrolidin-1-yl)-6-methylpyridine-3-carboxylic acid
CID 81244532
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzoic acid
CID 63512763
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitrobenzoic acid
CID 82752626
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-methylbenzoic acid
CID 24704479
1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-fluorophenyl]ethanone
CID 65320481
2-amino-3-(2-cyclopentylpyrrolidin-1-yl)benzoic acid
CID 115545694
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-aminobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methylbenzoic acid?
The IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methylbenzoic acid (CID 102726702) is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methylbenzoic acid?
The canonical SMILES for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methylbenzoic acid is Cc1ccc(N2CCC[C@H]3CCCC[C@H]32)c(C(=O)O)c1.
What is the InChIKey of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methylbenzoic acid?
The InChIKey is RMYXEUKSBMINCP-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12-8-9-16(14(11-12)17(19)20)18-10-4-6-13-5-2-3-7-15(13)18/h8-9,11,13,15H,2-7,10H2,1H3,(H,19,20)/t13-,15-/m1/s1.
What are the key properties of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methylbenzoic acid?
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methylbenzoic acid has a molecular weight of 273.38 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methylbenzoic acid is sourced from PubChem (CID 102726702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).