4-[2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile

C19H17FN2O2 — CID 129481433

IUPAC4-[2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)N2C[C@@H](O)C[C@@H]2c2cccc(F)c2)cc1
InChIInChI=1S/C19H17FN2O2/c20-16-3-1-2-15(9-16)18-10-17(23)12-22(18)19(24)8-13-4-6-14(11-21)7-5-13/h1-7,9,17-18,23H,8,10,12H2/t17-,18+/m0/s1
InChIKeyICYKWHQTWMBLLV-ZWKOTPCHSA-N
MW324.36 g/mol
LogP2.57
Rot. Bonds3

About 4-[2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile

4-[2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile (PubChem CID 129481433) has the molecular formula C19H17FN2O2 and a molecular weight of 324.36 g/mol. Its IUPAC name is 4-[2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
PubChem CID129481433
Molecular FormulaC19H17FN2O2
Molecular Weight324.36 g/mol
Exact Mass324.13
IUPAC Name4-[2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)N2C[C@@H](O)C[C@@H]2c2cccc(F)c2)cc1
InChIInChI=1S/C19H17FN2O2/c20-16-3-1-2-15(9-16)18-10-17(23)12-22(18)19(24)8-13-4-6-14(11-21)7-5-13/h1-7,9,17-18,23H,8,10,12H2/t17-,18+/m0/s1
InChIKeyICYKWHQTWMBLLV-ZWKOTPCHSA-N
XLogP2.57
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 129352098
4-[2-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 128990018
4-[2-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 129481477
4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129480577
1-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 129481351
1-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-[3-(methoxymethyl)phenyl]ethanone
CID 128990037
4-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]benzonitrile
CID 129349528
2-(3-fluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 129481625
2-(3-fluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 129481623
2-[2-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 100720676
1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one
CID 129481580
1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 100721362

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile?
The IUPAC name of 4-[2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile (CID 129481433) is 4-[2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile.
What is the SMILES notation for 4-[2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile?
The canonical SMILES for 4-[2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile is N#Cc1ccc(CC(=O)N2C[C@@H](O)C[C@@H]2c2cccc(F)c2)cc1.
What is the InChIKey of 4-[2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile?
The InChIKey is ICYKWHQTWMBLLV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H17FN2O2/c20-16-3-1-2-15(9-16)18-10-17(23)12-22(18)19(24)8-13-4-6-14(11-21)7-5-13/h1-7,9,17-18,23H,8,10,12H2/t17-,18+/m0/s1.
What are the key properties of 4-[2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile?
4-[2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile has a molecular weight of 324.36 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile is sourced from PubChem (CID 129481433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).