[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone

C17H23FN2O2 — CID 95337801

IUPAC[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
SMILESC[C@H](O)CN1CCN(C(=O)[C@@H]2C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C17H23FN2O2/c1-12(21)11-19-5-7-20(8-6-19)17(22)16-10-15(16)13-3-2-4-14(18)9-13/h2-4,9,12,15-16,21H,5-8,10-11H2,1H3/t12-,15+,16+/m0/s1
InChIKeyXBNMCIRQTYSDCP-APHBMKBZSA-N
MW306.38 g/mol
LogP1.45
Rot. Bonds4

About [(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone

[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone (PubChem CID 95337801) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is [(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
PubChem CID95337801
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
SMILESC[C@H](O)CN1CCN(C(=O)[C@@H]2C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C17H23FN2O2/c1-12(21)11-19-5-7-20(8-6-19)17(22)16-10-15(16)13-3-2-4-14(18)9-13/h2-4,9,12,15-16,21H,5-8,10-11H2,1H3/t12-,15+,16+/m0/s1
InChIKeyXBNMCIRQTYSDCP-APHBMKBZSA-N
XLogP1.45
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[2-(3-chlorophenyl)cyclopropyl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56779940
[2-(3-fluorophenyl)cyclopropyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 86862023
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]methanone
CID 97077260
(4-cyclopropylpiperazin-1-yl)-[2-(3-fluorophenyl)cyclopropyl]methanone
CID 71936510
[2-(3-fluorophenyl)cyclopropyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023626
[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(3-methylphenyl)cyclopropyl]methanone
CID 95613710
(2R)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 97039313
(2R)-3-(3-fluorophenyl)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2-methylpropan-1-one
CID 95607196
[(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluorophenyl)cyclopropyl]methanone;hydrochloride
CID 119412312
[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-[(1S,2R)-2-pyridin-3-ylcyclopropyl]methanone
CID 124824565
[1-(3-fluorophenyl)cyclobutyl]-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95606984
2-[(2R)-4-[(1S,2S)-2-(3-fluorophenyl)cyclopropanecarbonyl]morpholin-2-yl]acetic acid
CID 124704965

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone?
The IUPAC name of [(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone (CID 95337801) is [(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone is C[C@H](O)CN1CCN(C(=O)[C@@H]2C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of [(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone?
The InChIKey is XBNMCIRQTYSDCP-APHBMKBZSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-12(21)11-19-5-7-20(8-6-19)17(22)16-10-15(16)13-3-2-4-14(18)9-13/h2-4,9,12,15-16,21H,5-8,10-11H2,1H3/t12-,15+,16+/m0/s1.
What are the key properties of [(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone?
[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone has a molecular weight of 306.38 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone is sourced from PubChem (CID 95337801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).