(1R,2R,3R,5S)-6,6-dimethyl-3-(pyridin-2-ylmethyl)bicyclo[3.1.1]heptan-2-ol

C15H21NO — CID 166441408

IUPAC(1R,2R,3R,5S)-6,6-dimethyl-3-(pyridin-2-ylmethyl)bicyclo[3.1.1]heptan-2-ol
SMILESCC1(C)[C@H]2C[C@H](Cc3ccccn3)[C@@H](O)[C@@H]1C2
InChIInChI=1S/C15H21NO/c1-15(2)11-7-10(14(17)13(15)9-11)8-12-5-3-4-6-16-12/h3-6,10-11,13-14,17H,7-9H2,1-2H3/t10-,11+,13+,14-/m1/s1
InChIKeyXRHHJGSJJOPAPE-UVLXDEKHSA-N
MW231.34 g/mol
LogP2.67
Rot. Bonds2

About (1R,2R,3R,5S)-6,6-dimethyl-3-(pyridin-2-ylmethyl)bicyclo[3.1.1]heptan-2-ol

(1R,2R,3R,5S)-6,6-dimethyl-3-(pyridin-2-ylmethyl)bicyclo[3.1.1]heptan-2-ol (PubChem CID 166441408) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (1R,2R,3R,5S)-6,6-dimethyl-3-(pyridin-2-ylmethyl)bicyclo[3.1.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2R,3R,5S)-6,6-dimethyl-3-(pyridin-2-ylmethyl)bicyclo[3.1.1]heptan-2-ol
PubChem CID166441408
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(1R,2R,3R,5S)-6,6-dimethyl-3-(pyridin-2-ylmethyl)bicyclo[3.1.1]heptan-2-ol
SMILESCC1(C)[C@H]2C[C@H](Cc3ccccn3)[C@@H](O)[C@@H]1C2
InChIInChI=1S/C15H21NO/c1-15(2)11-7-10(14(17)13(15)9-11)8-12-5-3-4-6-16-12/h3-6,10-11,13-14,17H,7-9H2,1-2H3/t10-,11+,13+,14-/m1/s1
InChIKeyXRHHJGSJJOPAPE-UVLXDEKHSA-N
XLogP2.67
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S)-6,6-dimethyl-3-(pyridin-2-ylmethyl)bicyclo[3.1.1]heptan-2-ol?
The IUPAC name of (1R,2R,3R,5S)-6,6-dimethyl-3-(pyridin-2-ylmethyl)bicyclo[3.1.1]heptan-2-ol (CID 166441408) is (1R,2R,3R,5S)-6,6-dimethyl-3-(pyridin-2-ylmethyl)bicyclo[3.1.1]heptan-2-ol.
What is the SMILES notation for (1R,2R,3R,5S)-6,6-dimethyl-3-(pyridin-2-ylmethyl)bicyclo[3.1.1]heptan-2-ol?
The canonical SMILES for (1R,2R,3R,5S)-6,6-dimethyl-3-(pyridin-2-ylmethyl)bicyclo[3.1.1]heptan-2-ol is CC1(C)[C@H]2C[C@H](Cc3ccccn3)[C@@H](O)[C@@H]1C2.
What is the InChIKey of (1R,2R,3R,5S)-6,6-dimethyl-3-(pyridin-2-ylmethyl)bicyclo[3.1.1]heptan-2-ol?
The InChIKey is XRHHJGSJJOPAPE-UVLXDEKHSA-N. The full InChI is InChI=1S/C15H21NO/c1-15(2)11-7-10(14(17)13(15)9-11)8-12-5-3-4-6-16-12/h3-6,10-11,13-14,17H,7-9H2,1-2H3/t10-,11+,13+,14-/m1/s1.
What are the key properties of (1R,2R,3R,5S)-6,6-dimethyl-3-(pyridin-2-ylmethyl)bicyclo[3.1.1]heptan-2-ol?
(1R,2R,3R,5S)-6,6-dimethyl-3-(pyridin-2-ylmethyl)bicyclo[3.1.1]heptan-2-ol has a molecular weight of 231.34 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5S)-6,6-dimethyl-3-(pyridin-2-ylmethyl)bicyclo[3.1.1]heptan-2-ol is sourced from PubChem (CID 166441408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).