(2R)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol

C17H32N2O3 — CID 98734867

IUPAC(2R)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
SMILESOCCN1CCN(C[C@@H](O)COC[C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C17H32N2O3/c20-8-7-18-3-5-19(6-4-18)11-17(21)13-22-12-16-10-14-1-2-15(16)9-14/h14-17,20-21H,1-13H2/t14-,15-,16-,17+/m0/s1
InChIKeySHXPZYFBFXCBKJ-LUKYLMHMSA-N
MW312.45 g/mol
LogP0.41
Rot. Bonds8

About (2R)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol

(2R)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol (PubChem CID 98734867) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is (2R)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
PubChem CID98734867
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Name(2R)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
SMILESOCCN1CCN(C[C@@H](O)COC[C@@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C17H32N2O3/c20-8-7-18-3-5-19(6-4-18)11-17(21)13-22-12-16-10-14-1-2-15(16)9-14/h14-17,20-21H,1-13H2/t14-,15-,16-,17+/m0/s1
InChIKeySHXPZYFBFXCBKJ-LUKYLMHMSA-N
XLogP0.41
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol with MolForge

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Related Compounds

(2R)-1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 98184779
(2R)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 98184781
(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
(2S)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 98734841
(2S)-1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 98184723
(2S)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-morpholin-4-ylpropan-2-ol
CID 98675742
(2S)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 124725305
(2R)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98184757
1-(2-bicyclo[2.2.1]heptanylmethoxy)-3-(3-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 45283743
(2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 98734804
(2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98734816

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol (CID 98734867) is (2R)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol is OCCN1CCN(C[C@@H](O)COC[C@@H]2C[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of (2R)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
The InChIKey is SHXPZYFBFXCBKJ-LUKYLMHMSA-N. The full InChI is InChI=1S/C17H32N2O3/c20-8-7-18-3-5-19(6-4-18)11-17(21)13-22-12-16-10-14-1-2-15(16)9-14/h14-17,20-21H,1-13H2/t14-,15-,16-,17+/m0/s1.
What are the key properties of (2R)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
(2R)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol has a molecular weight of 312.45 g/mol, XLogP of 0.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 98734867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).