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

C21H31FN2O2 — CID 98184757

IUPAC(2R)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESO[C@@H](COC[C@H]1C[C@@H]2CC[C@@H]1C2)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H31FN2O2/c22-19-3-5-20(6-4-19)24-9-7-23(8-10-24)13-21(25)15-26-14-18-12-16-1-2-17(18)11-16/h3-6,16-18,21,25H,1-2,7-15H2/t16-,17-,18-,21-/m1/s1
InChIKeyGFHQHWKELUOQGT-NEYJZJCJSA-N
MW362.49 g/mol
LogP2.76
Rot. Bonds7

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

(2R)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol (PubChem CID 98184757) has the molecular formula C21H31FN2O2 and a molecular weight of 362.49 g/mol. Its IUPAC name is (2R)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
PubChem CID98184757
Molecular FormulaC21H31FN2O2
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Name(2R)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESO[C@@H](COC[C@H]1C[C@@H]2CC[C@@H]1C2)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H31FN2O2/c22-19-3-5-20(6-4-19)24-9-7-23(8-10-24)13-21(25)15-26-14-18-12-16-1-2-17(18)11-16/h3-6,16-18,21,25H,1-2,7-15H2/t16-,17-,18-,21-/m1/s1
InChIKeyGFHQHWKELUOQGT-NEYJZJCJSA-N
XLogP2.76
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
(2S)-1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 98184750
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 124853742
(2R)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 98184781
(2S)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 98734841
(2R)-1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 98184779
(2S)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-morpholin-4-ylpropan-2-ol
CID 98675742
(2R)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 98734867
(2S)-1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 98184723
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 31263826
1-butoxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 3667051

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol (CID 98184757) is (2R)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol is O[C@@H](COC[C@H]1C[C@@H]2CC[C@@H]1C2)CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (2R)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is GFHQHWKELUOQGT-NEYJZJCJSA-N. The full InChI is InChI=1S/C21H31FN2O2/c22-19-3-5-20(6-4-19)24-9-7-23(8-10-24)13-21(25)15-26-14-18-12-16-1-2-17(18)11-16/h3-6,16-18,21,25H,1-2,7-15H2/t16-,17-,18-,21-/m1/s1.
What are the key properties of (2R)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol?
(2R)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 362.49 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 98184757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).