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

C17H15FN2O — CID 129349528

IUPAC4-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C[C@@H](O)C[C@@H]2c2cccc(F)c2)cc1
InChIInChI=1S/C17H15FN2O/c18-14-3-1-2-13(8-14)17-9-16(21)11-20(17)15-6-4-12(10-19)5-7-15/h1-8,16-17,21H,9,11H2/t16-,17+/m0/s1
InChIKeyUCHYLBUDLFHIND-DLBZAZTESA-N
MW282.32 g/mol
LogP3.01
Rot. Bonds2

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

4-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]benzonitrile (PubChem CID 129349528) has the molecular formula C17H15FN2O and a molecular weight of 282.32 g/mol. Its IUPAC name is 4-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]benzonitrile
PubChem CID129349528
Molecular FormulaC17H15FN2O
Molecular Weight282.32 g/mol
Exact Mass282.12
IUPAC Name4-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C[C@@H](O)C[C@@H]2c2cccc(F)c2)cc1
InChIInChI=1S/C17H15FN2O/c18-14-3-1-2-13(8-14)17-9-16(21)11-20(17)15-6-4-12(10-19)5-7-15/h1-8,16-17,21H,9,11H2/t16-,17+/m0/s1
InChIKeyUCHYLBUDLFHIND-DLBZAZTESA-N
XLogP3.01
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129480577
4-[2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 129481433
2-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile
CID 129448984
3-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 100722421
6-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 99621967
2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 100722086
(3S,5R)-1-(5-chloro-2-pyridinyl)-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480765
5-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 129381162
N,N-bis(2-cyanoethyl)-2-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide
CID 128978385
(3S,5S)-5-(3-fluorophenyl)-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-ol
CID 125140969
6-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile
CID 100664303
(3S,5S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480535

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]benzonitrile (CID 129349528) is 4-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]benzonitrile is N#Cc1ccc(N2C[C@@H](O)C[C@@H]2c2cccc(F)c2)cc1.
What is the InChIKey of 4-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]benzonitrile?
The InChIKey is UCHYLBUDLFHIND-DLBZAZTESA-N. The full InChI is InChI=1S/C17H15FN2O/c18-14-3-1-2-13(8-14)17-9-16(21)11-20(17)15-6-4-12(10-19)5-7-15/h1-8,16-17,21H,9,11H2/t16-,17+/m0/s1.
What are the key properties of 4-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]benzonitrile?
4-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]benzonitrile has a molecular weight of 282.32 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 129349528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).