(1S,2S,3R,4R)-3-[(1R,2S,3R,4S)-3-(dimethylamino)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-ol

C16H27NO — CID 119079782

IUPAC(1S,2S,3R,4R)-3-[(1R,2S,3R,4S)-3-(dimethylamino)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-ol
SMILESCN(C)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1O
InChIInChI=1S/C16H27NO/c1-17(2)15-11-5-3-9(7-11)13(15)14-10-4-6-12(8-10)16(14)18/h9-16,18H,3-8H2,1-2H3/t9-,10-,11+,12+,13+,14-,15-,16+/m1/s1
InChIKeyJLDXGWBOANAMML-FZLKWGRZSA-N
MW249.40 g/mol
LogP2.37
Rot. Bonds2

About (1S,2S,3R,4R)-3-[(1R,2S,3R,4S)-3-(dimethylamino)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-ol

(1S,2S,3R,4R)-3-[(1R,2S,3R,4S)-3-(dimethylamino)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-ol (PubChem CID 119079782) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[(1R,2S,3R,4S)-3-(dimethylamino)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[(1R,2S,3R,4S)-3-(dimethylamino)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-ol
PubChem CID119079782
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(1S,2S,3R,4R)-3-[(1R,2S,3R,4S)-3-(dimethylamino)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-ol
SMILESCN(C)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1O
InChIInChI=1S/C16H27NO/c1-17(2)15-11-5-3-9(7-11)13(15)14-10-4-6-12(8-10)16(14)18/h9-16,18H,3-8H2,1-2H3/t9-,10-,11+,12+,13+,14-,15-,16+/m1/s1
InChIKeyJLDXGWBOANAMML-FZLKWGRZSA-N
XLogP2.37
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2S,3R,4R)-3-[(1R,2S,3R,4S)-3-(dimethylamino)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-ol with MolForge

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Related Compounds

3-cyclopropylbicyclo[2.2.1]heptan-2-ol
CID 123278941
N,N-dimethylbicyclo[2.2.1]heptan-7-amine
CID 58923790
tricyclo[4.3.1.13,8]undecane-2,7-diol
CID 12673622
(1S,2S,3S,4S)-3-methylbicyclo[2.2.1]heptan-2-ol
CID 131155983
(1R,3R,4R,5S,6S,8S)-tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-diol
CID 10774199
(1S,4S,7S,10S)-pentacyclo[8.2.1.14,7.02,9.03,8]tetradecane
CID 124764509
(4R)-tricyclo[5.2.1.02,6]decane-3,4-diol
CID 166987336
(1S,2S,3R,4R,6R,7S)-tricyclo[5.2.1.02,6]decane-3,4-diol
CID 124812816
nonadecacyclo[27.23.1.14,44.06,43.09,42.011,40.014,39.016,37.019,36.021,34.024,33.026,31.030,51.032,49.035,48.038,47.041,46.045,50.052,54]tetrapentacontane
CID 101083105
[(1S,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 6579410
4-cyclohexyl-4-azatricyclo[5.2.1.02,6]decane-3,5-diol
CID 163643551
tetracyclo[6.2.1.13,6.02,7]dodecane-4,12-diol
CID 130146424

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[(1R,2S,3R,4S)-3-(dimethylamino)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2S,3R,4R)-3-[(1R,2S,3R,4S)-3-(dimethylamino)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-ol (CID 119079782) is (1S,2S,3R,4R)-3-[(1R,2S,3R,4S)-3-(dimethylamino)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2S,3R,4R)-3-[(1R,2S,3R,4S)-3-(dimethylamino)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2S,3R,4R)-3-[(1R,2S,3R,4S)-3-(dimethylamino)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-ol is CN(C)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1O.
What is the InChIKey of (1S,2S,3R,4R)-3-[(1R,2S,3R,4S)-3-(dimethylamino)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-ol?
The InChIKey is JLDXGWBOANAMML-FZLKWGRZSA-N. The full InChI is InChI=1S/C16H27NO/c1-17(2)15-11-5-3-9(7-11)13(15)14-10-4-6-12(8-10)16(14)18/h9-16,18H,3-8H2,1-2H3/t9-,10-,11+,12+,13+,14-,15-,16+/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-[(1R,2S,3R,4S)-3-(dimethylamino)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-ol?
(1S,2S,3R,4R)-3-[(1R,2S,3R,4S)-3-(dimethylamino)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-ol has a molecular weight of 249.40 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[(1R,2S,3R,4S)-3-(dimethylamino)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 119079782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).