4-[4-[(2R)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]butan-2-one

C23H28FNO3 — CID 124839148

IUPAC4-[4-[(2R)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OC[C@H](O)CN2CCC[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C23H28FNO3/c1-17(26)4-5-18-6-12-22(13-7-18)28-16-21(27)15-25-14-2-3-23(25)19-8-10-20(24)11-9-19/h6-13,21,23,27H,2-5,14-16H2,1H3/t21-,23+/m1/s1
InChIKeyORFXYXDFNCJWSI-GGAORHGYSA-N
MW385.48 g/mol
LogP3.92
Rot. Bonds9

About 4-[4-[(2R)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]butan-2-one

4-[4-[(2R)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]butan-2-one (PubChem CID 124839148) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is 4-[4-[(2R)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-[(2R)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]butan-2-one
PubChem CID124839148
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name4-[4-[(2R)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OC[C@H](O)CN2CCC[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C23H28FNO3/c1-17(26)4-5-18-6-12-22(13-7-18)28-16-21(27)15-25-14-2-3-23(25)19-8-10-20(24)11-9-19/h6-13,21,23,27H,2-5,14-16H2,1H3/t21-,23+/m1/s1
InChIKeyORFXYXDFNCJWSI-GGAORHGYSA-N
XLogP3.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(4-fluorophenoxy)-3-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
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1-(1,3-benzodioxol-5-ylmethoxy)-3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol
CID 51338380
2-(4-fluorophenyl)-1-[(4-propoxyphenyl)methyl]pyrrolidine
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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]butan-2-one?
The IUPAC name of 4-[4-[(2R)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]butan-2-one (CID 124839148) is 4-[4-[(2R)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]butan-2-one.
What is the SMILES notation for 4-[4-[(2R)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]butan-2-one?
The canonical SMILES for 4-[4-[(2R)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]butan-2-one is CC(=O)CCc1ccc(OC[C@H](O)CN2CCC[C@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[4-[(2R)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]butan-2-one?
The InChIKey is ORFXYXDFNCJWSI-GGAORHGYSA-N. The full InChI is InChI=1S/C23H28FNO3/c1-17(26)4-5-18-6-12-22(13-7-18)28-16-21(27)15-25-14-2-3-23(25)19-8-10-20(24)11-9-19/h6-13,21,23,27H,2-5,14-16H2,1H3/t21-,23+/m1/s1.
What are the key properties of 4-[4-[(2R)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]butan-2-one?
4-[4-[(2R)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]butan-2-one has a molecular weight of 385.48 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]butan-2-one is sourced from PubChem (CID 124839148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).