8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid

C16H21NO2 — CID 91199321

IUPAC8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCc1cccc(C2CC3CCC(C2C(=O)O)N3C)c1
InChIInChI=1S/C16H21NO2/c1-10-4-3-5-11(8-10)13-9-12-6-7-14(17(12)2)15(13)16(18)19/h3-5,8,12-15H,6-7,9H2,1-2H3,(H,18,19)
InChIKeyITGNOYZAFDPFRN-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.65
Rot. Bonds2

About 8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid

8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 91199321) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID91199321
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCc1cccc(C2CC3CCC(C2C(=O)O)N3C)c1
InChIInChI=1S/C16H21NO2/c1-10-4-3-5-11(8-10)13-9-12-6-7-14(17(12)2)15(13)16(18)19/h3-5,8,12-15H,6-7,9H2,1-2H3,(H,18,19)
InChIKeyITGNOYZAFDPFRN-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2S,5R)-8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919798
(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 10491526
(2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 11959456
(1R,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 18656995
methyl (1R,2R,3S,5S)-3-(3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10249467
methyl (1R,2R,3S,5S)-3-(3-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11724666
ethyl (2R,3S)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69427733
(3-methylphenyl) (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 89268625
(1R,2S,3S,5S)-3-[4-(furan-3-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 11695292
trans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
CID 28912189
1-[(2R,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 57219794
8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane
CID 90754912

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of 8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid (CID 91199321) is 8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for 8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for 8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid is Cc1cccc(C2CC3CCC(C2C(=O)O)N3C)c1.
What is the InChIKey of 8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is ITGNOYZAFDPFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-10-4-3-5-11(8-10)13-9-12-6-7-14(17(12)2)15(13)16(18)19/h3-5,8,12-15H,6-7,9H2,1-2H3,(H,18,19).
What are the key properties of 8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 91199321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).