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

C18H17FN2O — CID 129480577

IUPAC4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C[C@@H](O)C[C@H]2c2cccc(F)c2)cc1
InChIInChI=1S/C18H17FN2O/c19-16-3-1-2-15(8-16)18-9-17(22)12-21(18)11-14-6-4-13(10-20)5-7-14/h1-8,17-18,22H,9,11-12H2/t17-,18-/m0/s1
InChIKeyGRMBDDXTKQMJFF-ROUUACIJSA-N
MW296.35 g/mol
LogP3.01
Rot. Bonds3

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

4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 129480577) has the molecular formula C18H17FN2O and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
PubChem CID129480577
Molecular FormulaC18H17FN2O
Molecular Weight296.35 g/mol
Exact Mass296.13
IUPAC Name4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C[C@@H](O)C[C@H]2c2cccc(F)c2)cc1
InChIInChI=1S/C18H17FN2O/c19-16-3-1-2-15(8-16)18-9-17(22)12-21(18)11-14-6-4-13(10-20)5-7-14/h1-8,17-18,22H,9,11-12H2/t17-,18-/m0/s1
InChIKeyGRMBDDXTKQMJFF-ROUUACIJSA-N
XLogP3.01
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129471230
4-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]benzonitrile
CID 129349528
4-[2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 129481433
(3S,5S)-5-(3-fluorophenyl)-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-ol
CID 129480618
(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480686
(3S,5S)-5-(3-fluorophenyl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-ol
CID 129480760
(3S,5R)-5-(3-fluorophenyl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-ol
CID 129480762
3-[[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 129480696
5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 154751271
(3R,5R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480964
N,N-bis(2-cyanoethyl)-2-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide
CID 128978385
4-fluoro-2-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128965761

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile (CID 129480577) is 4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2C[C@@H](O)C[C@H]2c2cccc(F)c2)cc1.
What is the InChIKey of 4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is GRMBDDXTKQMJFF-ROUUACIJSA-N. The full InChI is InChI=1S/C18H17FN2O/c19-16-3-1-2-15(8-16)18-9-17(22)12-21(18)11-14-6-4-13(10-20)5-7-14/h1-8,17-18,22H,9,11-12H2/t17-,18-/m0/s1.
What are the key properties of 4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile?
4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 296.35 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 129480577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).