(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol

C20H37NO2 — CID 124827311

IUPAC(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
SMILESC[C@@H]1C[C@H](C)CN(C[C@H](O)CO[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C1
InChIInChI=1S/C20H37NO2/c1-14-8-15(2)11-21(10-14)12-17(22)13-23-18-9-16-6-7-20(18,5)19(16,3)4/h14-18,22H,6-13H2,1-5H3/t14-,15+,16-,17+,18+,20-/m1/s1
InChIKeyKLAVVVARGBVTEU-NJHADGRTSA-N
MW323.52 g/mol
LogP3.56
Rot. Bonds5

About (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol

(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol (PubChem CID 124827311) has the molecular formula C20H37NO2 and a molecular weight of 323.52 g/mol. Its IUPAC name is (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
PubChem CID124827311
Molecular FormulaC20H37NO2
Molecular Weight323.52 g/mol
Exact Mass323.28
IUPAC Name(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
SMILESC[C@@H]1C[C@H](C)CN(C[C@H](O)CO[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C1
InChIInChI=1S/C20H37NO2/c1-14-8-15(2)11-21(10-14)12-17(22)13-23-18-9-16-6-7-20(18,5)19(16,3)4/h14-18,22H,6-13H2,1-5H3/t14-,15+,16-,17+,18+,20-/m1/s1
InChIKeyKLAVVVARGBVTEU-NJHADGRTSA-N
XLogP3.56
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol with MolForge

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Related Compounds

(2S)-1-(azepan-1-yl)-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 100802838
(2R)-1-(4-ethylpiperazin-1-yl)-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124760850
(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124727716
1-methoxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
CID 107508438
1-[(2S)-2-hydroxy-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propyl]-2,2,6,6-tetramethylpiperidin-4-ol
CID 98182532
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 98182491
1-(3,5-dimethylpiperidin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
CID 3405228
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride
CID 18593474
(2R)-1-(tert-butylamino)-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 98182465
(2R)-1-(azepan-1-yl)-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 100895539
ethyl 1-[2-hydroxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperidine-3-carboxylate;hydrochloride
CID 18593464
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124760558

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?
The IUPAC name of (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol (CID 124827311) is (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?
The canonical SMILES for (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol is C[C@@H]1C[C@H](C)CN(C[C@H](O)CO[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C1.
What is the InChIKey of (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?
The InChIKey is KLAVVVARGBVTEU-NJHADGRTSA-N. The full InChI is InChI=1S/C20H37NO2/c1-14-8-15(2)11-21(10-14)12-17(22)13-23-18-9-16-6-7-20(18,5)19(16,3)4/h14-18,22H,6-13H2,1-5H3/t14-,15+,16-,17+,18+,20-/m1/s1.
What are the key properties of (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?
(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol has a molecular weight of 323.52 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol is sourced from PubChem (CID 124827311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).