(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid

C16H21NO2 — CID 10491526

IUPAC(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)O)N3C)cc1
InChIInChI=1S/C16H21NO2/c1-10-3-5-11(6-4-10)13-9-12-7-8-14(17(12)2)15(13)16(18)19/h3-6,12-15H,7-9H2,1-2H3,(H,18,19)/t12-,13+,14+,15-/m0/s1
InChIKeyMYCPSKUEXLCUFX-YJNKXOJESA-N
MW259.35 g/mol
LogP2.65
Rot. Bonds2

About (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 10491526) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID10491526
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)O)N3C)cc1
InChIInChI=1S/C16H21NO2/c1-10-3-5-11(6-4-10)13-9-12-7-8-14(17(12)2)15(13)16(18)19/h3-6,12-15H,7-9H2,1-2H3,(H,18,19)/t12-,13+,14+,15-/m0/s1
InChIKeyMYCPSKUEXLCUFX-YJNKXOJESA-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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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid (CID 10491526) is (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid is Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)O)N3C)cc1.
What is the InChIKey of (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is MYCPSKUEXLCUFX-YJNKXOJESA-N. The full InChI is InChI=1S/C16H21NO2/c1-10-3-5-11(6-4-10)13-9-12-7-8-14(17(12)2)15(13)16(18)19/h3-6,12-15H,7-9H2,1-2H3,(H,18,19)/t12-,13+,14+,15-/m0/s1.
What are the key properties of (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,3S,5S)-8-methyl-3-(4-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 (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 10491526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).