(1R,2R,4R)-4-hydroxy-2-phenyl-4-(2-pyridin-3-ylethynyl)cyclohexane-1-carboxylic acid

C20H19NO3 — CID 166652459

IUPAC(1R,2R,4R)-4-hydroxy-2-phenyl-4-(2-pyridin-3-ylethynyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@](O)(C#Cc2cccnc2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H19NO3/c22-19(23)17-9-11-20(24,10-8-15-5-4-12-21-14-15)13-18(17)16-6-2-1-3-7-16/h1-7,12,14,17-18,24H,9,11,13H2,(H,22,23)/t17-,18+,20-/m1/s1
InChIKeyCIWNYEHDZJVVGH-WSTZPKSXSA-N
MW321.38 g/mol
LogP2.83
Rot. Bonds2

About (1R,2R,4R)-4-hydroxy-2-phenyl-4-(2-pyridin-3-ylethynyl)cyclohexane-1-carboxylic acid

(1R,2R,4R)-4-hydroxy-2-phenyl-4-(2-pyridin-3-ylethynyl)cyclohexane-1-carboxylic acid (PubChem CID 166652459) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (1R,2R,4R)-4-hydroxy-2-phenyl-4-(2-pyridin-3-ylethynyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-4-hydroxy-2-phenyl-4-(2-pyridin-3-ylethynyl)cyclohexane-1-carboxylic acid
PubChem CID166652459
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name(1R,2R,4R)-4-hydroxy-2-phenyl-4-(2-pyridin-3-ylethynyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@](O)(C#Cc2cccnc2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H19NO3/c22-19(23)17-9-11-20(24,10-8-15-5-4-12-21-14-15)13-18(17)16-6-2-1-3-7-16/h1-7,12,14,17-18,24H,9,11,13H2,(H,22,23)/t17-,18+,20-/m1/s1
InChIKeyCIWNYEHDZJVVGH-WSTZPKSXSA-N
XLogP2.83
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,2R,4R)-4-hydroxy-2-phenyl-4-(2-pyridin-3-ylethynyl)cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-(2-pyridin-3-ylethynyl)cyclobutan-1-ol
CID 125478076
trans-tert-butyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexane-1-carboxylate
CID 150501155
trans-(1S,2S)-4,4-difluoro-2-phenylcyclohexane-1-carboxylic acid
CID 155163175
trans-ethyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-trimethylsilylethynyl)cyclohexane-1-carboxylate
CID 162455396
3-pyridin-3-ylprop-2-ynoic acid;hydrochloride
CID 119081448
trans-(1R,2R)-4-methoxy-4-[2-(5-methylpyridazin-3-yl)ethynyl]-2-phenylcyclohexane-1-carboxylic acid
CID 146290845
N-[(1R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide
CID 91160033
(2-methyl-3-phenylpyrrolidin-1-yl)-pyridin-3-ylmethanone
CID 110868702
(2S,3R)-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 67757979
1-(4-methyl-3-pyridinyl)-3-[1-(2-pyridin-3-ylethynyl)cyclobutyl]urea
CID 154705350
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
4-pyridin-3-ylcyclohexane-1-carboxylic acid
CID 82282997

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-hydroxy-2-phenyl-4-(2-pyridin-3-ylethynyl)cyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-4-hydroxy-2-phenyl-4-(2-pyridin-3-ylethynyl)cyclohexane-1-carboxylic acid (CID 166652459) is (1R,2R,4R)-4-hydroxy-2-phenyl-4-(2-pyridin-3-ylethynyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-4-hydroxy-2-phenyl-4-(2-pyridin-3-ylethynyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-4-hydroxy-2-phenyl-4-(2-pyridin-3-ylethynyl)cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@](O)(C#Cc2cccnc2)C[C@H]1c1ccccc1.
What is the InChIKey of (1R,2R,4R)-4-hydroxy-2-phenyl-4-(2-pyridin-3-ylethynyl)cyclohexane-1-carboxylic acid?
The InChIKey is CIWNYEHDZJVVGH-WSTZPKSXSA-N. The full InChI is InChI=1S/C20H19NO3/c22-19(23)17-9-11-20(24,10-8-15-5-4-12-21-14-15)13-18(17)16-6-2-1-3-7-16/h1-7,12,14,17-18,24H,9,11,13H2,(H,22,23)/t17-,18+,20-/m1/s1.
What are the key properties of (1R,2R,4R)-4-hydroxy-2-phenyl-4-(2-pyridin-3-ylethynyl)cyclohexane-1-carboxylic acid?
(1R,2R,4R)-4-hydroxy-2-phenyl-4-(2-pyridin-3-ylethynyl)cyclohexane-1-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-4-hydroxy-2-phenyl-4-(2-pyridin-3-ylethynyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166652459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).