(1R,2R,3S)-3-hydroxy-1-(1-hydroxycyclobutyl)-2,3-dimethylcyclohexane-1-carbonitrile

C13H21NO2 — CID 11644257

IUPAC(1R,2R,3S)-3-hydroxy-1-(1-hydroxycyclobutyl)-2,3-dimethylcyclohexane-1-carbonitrile
SMILESC[C@H]1[C@@](C)(O)CCC[C@@]1(C#N)C1(O)CCC1
InChIInChI=1S/C13H21NO2/c1-10-11(2,15)5-3-6-12(10,9-14)13(16)7-4-8-13/h10,15-16H,3-8H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeyBGEXBVTXGLQATR-SRVKXCTJSA-N
MW223.32 g/mol
LogP1.98
Rot. Bonds1

About (1R,2R,3S)-3-hydroxy-1-(1-hydroxycyclobutyl)-2,3-dimethylcyclohexane-1-carbonitrile

(1R,2R,3S)-3-hydroxy-1-(1-hydroxycyclobutyl)-2,3-dimethylcyclohexane-1-carbonitrile (PubChem CID 11644257) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (1R,2R,3S)-3-hydroxy-1-(1-hydroxycyclobutyl)-2,3-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3S)-3-hydroxy-1-(1-hydroxycyclobutyl)-2,3-dimethylcyclohexane-1-carbonitrile
PubChem CID11644257
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(1R,2R,3S)-3-hydroxy-1-(1-hydroxycyclobutyl)-2,3-dimethylcyclohexane-1-carbonitrile
SMILESC[C@H]1[C@@](C)(O)CCC[C@@]1(C#N)C1(O)CCC1
InChIInChI=1S/C13H21NO2/c1-10-11(2,15)5-3-6-12(10,9-14)13(16)7-4-8-13/h10,15-16H,3-8H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeyBGEXBVTXGLQATR-SRVKXCTJSA-N
XLogP1.98
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R,3S)-1-but-3-enyl-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile
CID 11694148
(1S,2R,3S)-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile
CID 11686937
2-(1-hydroxy-3-methylcyclohexyl)bicyclo[2.2.1]heptane-2-carbonitrile
CID 113383670
1-(1-hydroxy-3,3-dimethylcyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79132970
trans-(1R,2S)-1,2-dimethylcyclopentan-1-ol
CID 13057535
2-(1-hydroxy-2,2-dimethylcyclopentyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 79863326
1-(1-hydroxy-2,2-dimethylcyclohexyl)cyclobutane-1-carbonitrile
CID 79852266
1-(1-hydroxy-3-methylcyclobutyl)cyclopropane-1-carbonitrile
CID 130513311
2-(4-hydroxy-1-methylazepan-4-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 79132306
1-(1-hydroxycycloheptyl)cyclopentane-1-carbonitrile
CID 79129448
1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-methylcyclohexane-1-carbonitrile
CID 79131398
1-(1-hydroxy-3-propan-2-ylcyclobutyl)cyclobutane-1-carbonitrile
CID 103565491

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-3-hydroxy-1-(1-hydroxycyclobutyl)-2,3-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of (1R,2R,3S)-3-hydroxy-1-(1-hydroxycyclobutyl)-2,3-dimethylcyclohexane-1-carbonitrile (CID 11644257) is (1R,2R,3S)-3-hydroxy-1-(1-hydroxycyclobutyl)-2,3-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for (1R,2R,3S)-3-hydroxy-1-(1-hydroxycyclobutyl)-2,3-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for (1R,2R,3S)-3-hydroxy-1-(1-hydroxycyclobutyl)-2,3-dimethylcyclohexane-1-carbonitrile is C[C@H]1[C@@](C)(O)CCC[C@@]1(C#N)C1(O)CCC1.
What is the InChIKey of (1R,2R,3S)-3-hydroxy-1-(1-hydroxycyclobutyl)-2,3-dimethylcyclohexane-1-carbonitrile?
The InChIKey is BGEXBVTXGLQATR-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H21NO2/c1-10-11(2,15)5-3-6-12(10,9-14)13(16)7-4-8-13/h10,15-16H,3-8H2,1-2H3/t10-,11-,12-/m0/s1.
What are the key properties of (1R,2R,3S)-3-hydroxy-1-(1-hydroxycyclobutyl)-2,3-dimethylcyclohexane-1-carbonitrile?
(1R,2R,3S)-3-hydroxy-1-(1-hydroxycyclobutyl)-2,3-dimethylcyclohexane-1-carbonitrile has a molecular weight of 223.32 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-3-hydroxy-1-(1-hydroxycyclobutyl)-2,3-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 11644257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).