(2R,4R,5R)-2-(4-chlorophenyl)-4,5-dihydroxy-1,5-dimethylpiperidine-4-carbonitrile

C14H17ClN2O2 — CID 11055088

IUPAC(2R,4R,5R)-2-(4-chlorophenyl)-4,5-dihydroxy-1,5-dimethylpiperidine-4-carbonitrile
SMILESCN1C[C@@](C)(O)[C@](O)(C#N)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O2/c1-13(18)9-17(2)12(7-14(13,19)8-16)10-3-5-11(15)6-4-10/h3-6,12,18-19H,7,9H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyLPJGBHDHYRMGJV-MGPQQGTHSA-N
MW280.75 g/mol
LogP1.72
Rot. Bonds1

About (2R,4R,5R)-2-(4-chlorophenyl)-4,5-dihydroxy-1,5-dimethylpiperidine-4-carbonitrile

(2R,4R,5R)-2-(4-chlorophenyl)-4,5-dihydroxy-1,5-dimethylpiperidine-4-carbonitrile (PubChem CID 11055088) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is (2R,4R,5R)-2-(4-chlorophenyl)-4,5-dihydroxy-1,5-dimethylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name(2R,4R,5R)-2-(4-chlorophenyl)-4,5-dihydroxy-1,5-dimethylpiperidine-4-carbonitrile
PubChem CID11055088
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name(2R,4R,5R)-2-(4-chlorophenyl)-4,5-dihydroxy-1,5-dimethylpiperidine-4-carbonitrile
SMILESCN1C[C@@](C)(O)[C@](O)(C#N)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O2/c1-13(18)9-17(2)12(7-14(13,19)8-16)10-3-5-11(15)6-4-10/h3-6,12,18-19H,7,9H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyLPJGBHDHYRMGJV-MGPQQGTHSA-N
XLogP1.72
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-5-hydroxy-1,5-dimethylpiperidin-4-one
CID 597249
2-(4-chlorophenyl)cyclopropane-1,1-dicarbonitrile
CID 12720675
1-(4-chlorophenyl)sulfanyl-3-hydroxycyclobutane-1-carbonitrile
CID 66142582
3-tert-butyl-1-(4-chlorophenyl)cyclobutane-1-carbonitrile
CID 65017310
(1S,2R)-2-(4-chlorophenyl)-1-methylcyclopent-3-en-1-ol
CID 132603580
[(1R,2S)-2-(4-chlorophenyl)-1-methylcyclopropyl]methanol
CID 67865939
(2S,3R)-3-(4-chlorophenyl)-1-methylpiperidine-2-carbonitrile
CID 132553088
(3S,5'S)-5'-(4-chlorophenyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3',3'-dicarbonitrile
CID 101474683
(2'R)-2'-(4-chlorophenyl)-1'-methylspiro[fluorene-9,5'-pyrrolidine]-3',3'-dicarbonitrile
CID 102476307
(2S,3S)-3-(4-chlorophenyl)-2-(2-methylprop-1-enyl)oxirane-2-carbonitrile
CID 100985799
4-amino-1,5-dimethyl-2-phenylpiperidine-4-carbonitrile
CID 577408
2-(4-chlorophenyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 122375223

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-2-(4-chlorophenyl)-4,5-dihydroxy-1,5-dimethylpiperidine-4-carbonitrile?
The IUPAC name of (2R,4R,5R)-2-(4-chlorophenyl)-4,5-dihydroxy-1,5-dimethylpiperidine-4-carbonitrile (CID 11055088) is (2R,4R,5R)-2-(4-chlorophenyl)-4,5-dihydroxy-1,5-dimethylpiperidine-4-carbonitrile.
What is the SMILES notation for (2R,4R,5R)-2-(4-chlorophenyl)-4,5-dihydroxy-1,5-dimethylpiperidine-4-carbonitrile?
The canonical SMILES for (2R,4R,5R)-2-(4-chlorophenyl)-4,5-dihydroxy-1,5-dimethylpiperidine-4-carbonitrile is CN1C[C@@](C)(O)[C@](O)(C#N)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2R,4R,5R)-2-(4-chlorophenyl)-4,5-dihydroxy-1,5-dimethylpiperidine-4-carbonitrile?
The InChIKey is LPJGBHDHYRMGJV-MGPQQGTHSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-13(18)9-17(2)12(7-14(13,19)8-16)10-3-5-11(15)6-4-10/h3-6,12,18-19H,7,9H2,1-2H3/t12-,13-,14-/m1/s1.
What are the key properties of (2R,4R,5R)-2-(4-chlorophenyl)-4,5-dihydroxy-1,5-dimethylpiperidine-4-carbonitrile?
(2R,4R,5R)-2-(4-chlorophenyl)-4,5-dihydroxy-1,5-dimethylpiperidine-4-carbonitrile has a molecular weight of 280.75 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-2-(4-chlorophenyl)-4,5-dihydroxy-1,5-dimethylpiperidine-4-carbonitrile is sourced from PubChem (CID 11055088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).