(1R,4R,5R)-5-(4-methoxyphenyl)-2-methyl-2-azabicyclo[2.2.2]octane-5-carboxylic acid

C16H21NO3 — CID 129453139

IUPAC(1R,4R,5R)-5-(4-methoxyphenyl)-2-methyl-2-azabicyclo[2.2.2]octane-5-carboxylic acid
SMILESCOc1ccc([C@@]2(C(=O)O)C[C@H]3CC[C@H]2CN3C)cc1
InChIInChI=1S/C16H21NO3/c1-17-10-12-3-6-13(17)9-16(12,15(18)19)11-4-7-14(20-2)8-5-11/h4-5,7-8,12-13H,3,6,9-10H2,1-2H3,(H,18,19)/t12-,13+,16-/m0/s1
InChIKeyUSPHFGZPPLIZOX-ZENOOKHLSA-N
MW275.35 g/mol
LogP2.13
Rot. Bonds3

About (1R,4R,5R)-5-(4-methoxyphenyl)-2-methyl-2-azabicyclo[2.2.2]octane-5-carboxylic acid

(1R,4R,5R)-5-(4-methoxyphenyl)-2-methyl-2-azabicyclo[2.2.2]octane-5-carboxylic acid (PubChem CID 129453139) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (1R,4R,5R)-5-(4-methoxyphenyl)-2-methyl-2-azabicyclo[2.2.2]octane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5R)-5-(4-methoxyphenyl)-2-methyl-2-azabicyclo[2.2.2]octane-5-carboxylic acid
PubChem CID129453139
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(1R,4R,5R)-5-(4-methoxyphenyl)-2-methyl-2-azabicyclo[2.2.2]octane-5-carboxylic acid
SMILESCOc1ccc([C@@]2(C(=O)O)C[C@H]3CC[C@H]2CN3C)cc1
InChIInChI=1S/C16H21NO3/c1-17-10-12-3-6-13(17)9-16(12,15(18)19)11-4-7-14(20-2)8-5-11/h4-5,7-8,12-13H,3,6,9-10H2,1-2H3,(H,18,19)/t12-,13+,16-/m0/s1
InChIKeyUSPHFGZPPLIZOX-ZENOOKHLSA-N
XLogP2.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-5-(4-methoxyphenyl)-2-methyl-2-azabicyclo[2.2.2]octane-5-carboxylic acid?
The IUPAC name of (1R,4R,5R)-5-(4-methoxyphenyl)-2-methyl-2-azabicyclo[2.2.2]octane-5-carboxylic acid (CID 129453139) is (1R,4R,5R)-5-(4-methoxyphenyl)-2-methyl-2-azabicyclo[2.2.2]octane-5-carboxylic acid.
What is the SMILES notation for (1R,4R,5R)-5-(4-methoxyphenyl)-2-methyl-2-azabicyclo[2.2.2]octane-5-carboxylic acid?
The canonical SMILES for (1R,4R,5R)-5-(4-methoxyphenyl)-2-methyl-2-azabicyclo[2.2.2]octane-5-carboxylic acid is COc1ccc([C@@]2(C(=O)O)C[C@H]3CC[C@H]2CN3C)cc1.
What is the InChIKey of (1R,4R,5R)-5-(4-methoxyphenyl)-2-methyl-2-azabicyclo[2.2.2]octane-5-carboxylic acid?
The InChIKey is USPHFGZPPLIZOX-ZENOOKHLSA-N. The full InChI is InChI=1S/C16H21NO3/c1-17-10-12-3-6-13(17)9-16(12,15(18)19)11-4-7-14(20-2)8-5-11/h4-5,7-8,12-13H,3,6,9-10H2,1-2H3,(H,18,19)/t12-,13+,16-/m0/s1.
What are the key properties of (1R,4R,5R)-5-(4-methoxyphenyl)-2-methyl-2-azabicyclo[2.2.2]octane-5-carboxylic acid?
(1R,4R,5R)-5-(4-methoxyphenyl)-2-methyl-2-azabicyclo[2.2.2]octane-5-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-5-(4-methoxyphenyl)-2-methyl-2-azabicyclo[2.2.2]octane-5-carboxylic acid is sourced from PubChem (CID 129453139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).