1-[2-(1-methylazetidin-3-yl)phenyl]cyclohexane-1-carboxylic acid

C17H23NO2 — CID 117436365

IUPAC1-[2-(1-methylazetidin-3-yl)phenyl]cyclohexane-1-carboxylic acid
SMILESCN1CC(c2ccccc2C2(C(=O)O)CCCCC2)C1
InChIInChI=1S/C17H23NO2/c1-18-11-13(12-18)14-7-3-4-8-15(14)17(16(19)20)9-5-2-6-10-17/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,19,20)
InChIKeyCQBXDAUEZPQBNP-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.00
Rot. Bonds3

About 1-[2-(1-methylazetidin-3-yl)phenyl]cyclohexane-1-carboxylic acid

1-[2-(1-methylazetidin-3-yl)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 117436365) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[2-(1-methylazetidin-3-yl)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-methylazetidin-3-yl)phenyl]cyclohexane-1-carboxylic acid
PubChem CID117436365
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-[2-(1-methylazetidin-3-yl)phenyl]cyclohexane-1-carboxylic acid
SMILESCN1CC(c2ccccc2C2(C(=O)O)CCCCC2)C1
InChIInChI=1S/C17H23NO2/c1-18-11-13(12-18)14-7-3-4-8-15(14)17(16(19)20)9-5-2-6-10-17/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,19,20)
InChIKeyCQBXDAUEZPQBNP-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(1-methylpyrrolidin-3-yl)phenyl]cyclopentane-1-carboxylic acid
CID 117436356
1-(2-cyclobutylphenyl)cyclopentane-1-carboxylic acid
CID 117362898
1-[2-(4,4-dimethylcyclohexyl)phenyl]cyclopentane-1-carboxylic acid
CID 117484269
1-(2-cyclohexylphenyl)cyclobutane-1-carboxylic acid
CID 117399697
1-(2-cyclohexylphenyl)cyclopropane-1-carboxylic acid
CID 117362895
2-[1-[2-(1-methylazetidin-3-yl)phenyl]cyclopropyl]acetic acid
CID 117365328
1-(2-piperidin-4-ylphenyl)cyclohexane-1-carboxylic acid
CID 117463979
1-[2-(oxan-4-yl)phenyl]cyclohexane-1-carboxylic acid
CID 117466009
1-(2-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 117368448
1-(2-piperidin-4-ylphenyl)cyclobutane-1-carboxylic acid
CID 117402401
1-[2-(oxan-4-yl)phenyl]cyclopropane-1-carboxylic acid
CID 117367993
1-[2-(4-tert-butylcyclohexyl)phenyl]cyclopropane-1-carboxylic acid
CID 117484282

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylazetidin-3-yl)phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-(1-methylazetidin-3-yl)phenyl]cyclohexane-1-carboxylic acid (CID 117436365) is 1-[2-(1-methylazetidin-3-yl)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(1-methylazetidin-3-yl)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-(1-methylazetidin-3-yl)phenyl]cyclohexane-1-carboxylic acid is CN1CC(c2ccccc2C2(C(=O)O)CCCCC2)C1.
What is the InChIKey of 1-[2-(1-methylazetidin-3-yl)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is CQBXDAUEZPQBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-18-11-13(12-18)14-7-3-4-8-15(14)17(16(19)20)9-5-2-6-10-17/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,19,20).
What are the key properties of 1-[2-(1-methylazetidin-3-yl)phenyl]cyclohexane-1-carboxylic acid?
1-[2-(1-methylazetidin-3-yl)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 273.38 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylazetidin-3-yl)phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117436365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).