8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C16H21NO2 — CID 91037658

IUPAC8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCc1ccc(C2(C(=O)O)CC3CCC(C2)N3C)cc1
InChIInChI=1S/C16H21NO2/c1-11-3-5-12(6-4-11)16(15(18)19)9-13-7-8-14(10-16)17(13)2/h3-6,13-14H,7-10H2,1-2H3,(H,18,19)
InChIKeyXNUPHBXNRZJDFA-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.57
Rot. Bonds2

About 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid

8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 91037658) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID91037658
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCc1ccc(C2(C(=O)O)CC3CCC(C2)N3C)cc1
InChIInChI=1S/C16H21NO2/c1-11-3-5-12(6-4-11)16(15(18)19)9-13-7-8-14(10-16)17(13)2/h3-6,13-14H,7-10H2,1-2H3,(H,18,19)
InChIKeyXNUPHBXNRZJDFA-UHFFFAOYSA-N
XLogP2.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 70100630
4-hydroxy-1-(4-methylphenyl)cyclohexane-1-carboxylic acid
CID 83714976
ethyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 3040375
1-(4-methylphenyl)cyclobutane-1-carboxylic acid
CID 23295038
4-(4-methylphenyl)-1-(2-methylpropyl)piperidine-4-carboxylic acid
CID 95478200
1-methyl-4-(4-methylphenyl)piperidine-4-carboxamide
CID 142179797
8-methyl-3-(2-methylanilino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 60992317
cis-(1S,2R)-1-(4-methylphenyl)cyclopropane-1,2-dicarboxylic acid
CID 12719796
1,2,3,4,5,6-hexakis(4-methylphenyl)cyclohexane-1,2,3,4,5,6-hexacarboxylic acid
CID 66621345
(1-methylpiperidin-4-yl) 1-(4-methylphenyl)cyclobutane-1-carboxylate
CID 23295066
(1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90704167
(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2-(4-methylphenyl)acetic acid;hydrochloride
CID 21117704

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 91037658) is 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid is Cc1ccc(C2(C(=O)O)CC3CCC(C2)N3C)cc1.
What is the InChIKey of 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is XNUPHBXNRZJDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-11-3-5-12(6-4-11)16(15(18)19)9-13-7-8-14(10-16)17(13)2/h3-6,13-14H,7-10H2,1-2H3,(H,18,19).
What are the key properties of 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 91037658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).