(1S,2R,4R)-7,7-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol

C15H27NOS — CID 46177942

IUPAC(1S,2R,4R)-7,7-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(CSC[C@@H]1CCCN1)[C@H](O)C2
InChIInChI=1S/C15H27NOS/c1-14(2)11-5-6-15(14,13(17)8-11)10-18-9-12-4-3-7-16-12/h11-13,16-17H,3-10H2,1-2H3/t11-,12+,13-,15-/m1/s1
InChIKeyOGIIRHJGLACMGK-QVHKTLOISA-N
MW269.45 g/mol
LogP2.66
Rot. Bonds4

About (1S,2R,4R)-7,7-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol

(1S,2R,4R)-7,7-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol (PubChem CID 46177942) has the molecular formula C15H27NOS and a molecular weight of 269.45 g/mol. Its IUPAC name is (1S,2R,4R)-7,7-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,4R)-7,7-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol
PubChem CID46177942
Molecular FormulaC15H27NOS
Molecular Weight269.45 g/mol
Exact Mass269.18
IUPAC Name(1S,2R,4R)-7,7-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(CSC[C@@H]1CCCN1)[C@H](O)C2
InChIInChI=1S/C15H27NOS/c1-14(2)11-5-6-15(14,13(17)8-11)10-18-9-12-4-3-7-16-12/h11-13,16-17H,3-10H2,1-2H3/t11-,12+,13-,15-/m1/s1
InChIKeyOGIIRHJGLACMGK-QVHKTLOISA-N
XLogP2.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R,4R)-7,7-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol with MolForge

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Related Compounds

(1S,2R,4R)-1-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methylsulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 46177944
[(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 174646583
(2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-4-methyl-2H-furan-5-one
CID 15885091
(2S)-2-(propylsulfanylmethyl)pyrrolidine
CID 102820309
N,N-dicyclohexyl-1-[(2S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 22831418
3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-methylpyrrole-2,5-dione
CID 14899460
1,1-dimethylcyclopropane;ethane;[(2S)-pyrrolidin-2-yl]methanol
CID 142267909
(2S)-2-(butylsulfanylmethyl)pyrrolidine
CID 102820326
hydron;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174883808
azane;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174585091
silver;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174528917
1-[(2R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[(1R,2R)-2-[[(4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]cyclohexyl]methanesulfonamide
CID 156666604

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-7,7-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2R,4R)-7,7-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol (CID 46177942) is (1S,2R,4R)-7,7-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2R,4R)-7,7-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2R,4R)-7,7-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(CSC[C@@H]1CCCN1)[C@H](O)C2.
What is the InChIKey of (1S,2R,4R)-7,7-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol?
The InChIKey is OGIIRHJGLACMGK-QVHKTLOISA-N. The full InChI is InChI=1S/C15H27NOS/c1-14(2)11-5-6-15(14,13(17)8-11)10-18-9-12-4-3-7-16-12/h11-13,16-17H,3-10H2,1-2H3/t11-,12+,13-,15-/m1/s1.
What are the key properties of (1S,2R,4R)-7,7-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol?
(1S,2R,4R)-7,7-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol has a molecular weight of 269.45 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-7,7-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 46177942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).