(1R,2R,3R,4R)-2-butyl-1,7,7-trimethyl-3-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol

C20H31NO — CID 70291226

IUPAC(1R,2R,3R,4R)-2-butyl-1,7,7-trimethyl-3-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol
SMILESCCCC[C@@]1(O)[C@H](Cc2ccccn2)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C20H31NO/c1-5-6-11-20(22)17(14-15-9-7-8-13-21-15)16-10-12-19(20,4)18(16,2)3/h7-9,13,16-17,22H,5-6,10-12,14H2,1-4H3/t16-,17-,19-,20-/m1/s1
InChIKeyVRIMCTUUYBJYBU-HNBVOPMISA-N
MW301.47 g/mol
LogP4.62
Rot. Bonds5

About (1R,2R,3R,4R)-2-butyl-1,7,7-trimethyl-3-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol

(1R,2R,3R,4R)-2-butyl-1,7,7-trimethyl-3-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol (PubChem CID 70291226) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is (1R,2R,3R,4R)-2-butyl-1,7,7-trimethyl-3-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2R,3R,4R)-2-butyl-1,7,7-trimethyl-3-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol
PubChem CID70291226
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name(1R,2R,3R,4R)-2-butyl-1,7,7-trimethyl-3-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol
SMILESCCCC[C@@]1(O)[C@H](Cc2ccccn2)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C20H31NO/c1-5-6-11-20(22)17(14-15-9-7-8-13-21-15)16-10-12-19(20,4)18(16,2)3/h7-9,13,16-17,22H,5-6,10-12,14H2,1-4H3/t16-,17-,19-,20-/m1/s1
InChIKeyVRIMCTUUYBJYBU-HNBVOPMISA-N
XLogP4.62
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-2-butyl-1,7,7-trimethyl-3-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2R,3R,4R)-2-butyl-1,7,7-trimethyl-3-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol (CID 70291226) is (1R,2R,3R,4R)-2-butyl-1,7,7-trimethyl-3-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2R,3R,4R)-2-butyl-1,7,7-trimethyl-3-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2R,3R,4R)-2-butyl-1,7,7-trimethyl-3-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol is CCCC[C@@]1(O)[C@H](Cc2ccccn2)[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of (1R,2R,3R,4R)-2-butyl-1,7,7-trimethyl-3-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol?
The InChIKey is VRIMCTUUYBJYBU-HNBVOPMISA-N. The full InChI is InChI=1S/C20H31NO/c1-5-6-11-20(22)17(14-15-9-7-8-13-21-15)16-10-12-19(20,4)18(16,2)3/h7-9,13,16-17,22H,5-6,10-12,14H2,1-4H3/t16-,17-,19-,20-/m1/s1.
What are the key properties of (1R,2R,3R,4R)-2-butyl-1,7,7-trimethyl-3-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol?
(1R,2R,3R,4R)-2-butyl-1,7,7-trimethyl-3-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol has a molecular weight of 301.47 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-2-butyl-1,7,7-trimethyl-3-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 70291226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).