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

C22H33FN2O2 — CID 98184986

IUPAC(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESO[C@H](COCC[C@@H]1C[C@@H]2CC[C@@H]1C2)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H33FN2O2/c23-21-3-1-2-4-22(21)25-10-8-24(9-11-25)15-20(26)16-27-12-7-19-14-17-5-6-18(19)13-17/h1-4,17-20,26H,5-16H2/t17-,18-,19-,20+/m1/s1
InChIKeyAPZLVUPZQBGPMW-WTGUMLROSA-N
MW376.52 g/mol
LogP3.15
Rot. Bonds8

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

(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (PubChem CID 98184986) has the molecular formula C22H33FN2O2 and a molecular weight of 376.52 g/mol. Its IUPAC name is (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
PubChem CID98184986
Molecular FormulaC22H33FN2O2
Molecular Weight376.52 g/mol
Exact Mass376.25
IUPAC Name(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESO[C@H](COCC[C@@H]1C[C@@H]2CC[C@@H]1C2)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H33FN2O2/c23-21-3-1-2-4-22(21)25-10-8-24(9-11-25)15-20(26)16-27-12-7-19-14-17-5-6-18(19)13-17/h1-4,17-20,26H,5-16H2/t17-,18-,19-,20+/m1/s1
InChIKeyAPZLVUPZQBGPMW-WTGUMLROSA-N
XLogP3.15
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98734909
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98734908
(2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98734816
(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 98734901
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 98734900
(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
(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
(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 98768954
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 2770538
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (CID 98184986) is (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol is O[C@H](COCC[C@@H]1C[C@@H]2CC[C@@H]1C2)CN1CCN(c2ccccc2F)CC1.
What is the InChIKey of (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is APZLVUPZQBGPMW-WTGUMLROSA-N. The full InChI is InChI=1S/C22H33FN2O2/c23-21-3-1-2-4-22(21)25-10-8-24(9-11-25)15-20(26)16-27-12-7-19-14-17-5-6-18(19)13-17/h1-4,17-20,26H,5-16H2/t17-,18-,19-,20+/m1/s1.
What are the key properties of (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 376.52 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 98184986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).