(2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol

C19H35NO2 — CID 124853179

IUPAC(2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
SMILESC[C@@H]1CCC[C@H](C)N1C[C@@H](O)COCC[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H35NO2/c1-14-4-3-5-15(2)20(14)12-19(21)13-22-9-8-18-11-16-6-7-17(18)10-16/h14-19,21H,3-13H2,1-2H3/t14-,15+,16-,17-,18+,19+/m0/s1
InChIKeyJQWADFJXACVBHO-XNIJUTNWSA-N
MW309.49 g/mol
LogP3.45
Rot. Bonds7

About (2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol

(2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol (PubChem CID 124853179) has the molecular formula C19H35NO2 and a molecular weight of 309.49 g/mol. Its IUPAC name is (2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
PubChem CID124853179
Molecular FormulaC19H35NO2
Molecular Weight309.49 g/mol
Exact Mass309.27
IUPAC Name(2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
SMILESC[C@@H]1CCC[C@H](C)N1C[C@@H](O)COCC[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H35NO2/c1-14-4-3-5-15(2)20(14)12-19(21)13-22-9-8-18-11-16-6-7-17(18)10-16/h14-19,21H,3-13H2,1-2H3/t14-,15+,16-,17-,18+,19+/m0/s1
InChIKeyJQWADFJXACVBHO-XNIJUTNWSA-N
XLogP3.45
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 98184974
(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 98588160
(2R)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(propan-2-ylamino)propan-2-ol
CID 98184971
(2S)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-morpholin-4-ylpropan-2-ol
CID 124853914
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 124853517
(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 98588158
(2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[bis(2-hydroxyethyl)amino]propan-2-ol
CID 124853097
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 124853742
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol
CID 98310094
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol
CID 124853866
(2S,6R)-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-2,6-dimethylpiperidine
CID 101081315
(2S)-1-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 98184980

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol (CID 124853179) is (2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol is C[C@@H]1CCC[C@H](C)N1C[C@@H](O)COCC[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
The InChIKey is JQWADFJXACVBHO-XNIJUTNWSA-N. The full InChI is InChI=1S/C19H35NO2/c1-14-4-3-5-15(2)20(14)12-19(21)13-22-9-8-18-11-16-6-7-17(18)10-16/h14-19,21H,3-13H2,1-2H3/t14-,15+,16-,17-,18+,19+/m0/s1.
What are the key properties of (2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol?
(2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol has a molecular weight of 309.49 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 124853179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).