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

C19H17FN2O3 — CID 100720676

IUPAC2-[2-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)N1C[C@@H](O)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C19H17FN2O3/c20-15-6-3-5-13(8-15)17-9-16(23)11-22(17)19(24)12-25-18-7-2-1-4-14(18)10-21/h1-8,16-17,23H,9,11-12H2/t16-,17-/m0/s1
InChIKeyCYNIEQLXJUVOCH-IRXDYDNUSA-N
MW340.35 g/mol
LogP2.41
Rot. Bonds4

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

2-[2-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 100720676) has the molecular formula C19H17FN2O3 and a molecular weight of 340.35 g/mol. Its IUPAC name is 2-[2-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID100720676
Molecular FormulaC19H17FN2O3
Molecular Weight340.35 g/mol
Exact Mass340.12
IUPAC Name2-[2-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(=O)N1C[C@@H](O)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C19H17FN2O3/c20-15-6-3-5-13(8-15)17-9-16(23)11-22(17)19(24)12-25-18-7-2-1-4-14(18)10-21/h1-8,16-17,23H,9,11-12H2/t16-,17-/m0/s1
InChIKeyCYNIEQLXJUVOCH-IRXDYDNUSA-N
XLogP2.41
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-fluorophenoxy)-1-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 128990222
1-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 100720687
4-[2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 129481433
1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 100721362
1-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 128972536
2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 100722086
1-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-[3-(methoxymethyl)phenyl]ethanone
CID 128990037
6-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-2-methylpyridine-3-carbonitrile
CID 129481779
1-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one
CID 129481580
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]-3-oxo-N-(2,2,2-trifluoroethyl)propanamide
CID 100721553
1-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 129481351

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 2-[2-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethoxy]benzonitrile (CID 100720676) is 2-[2-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 2-[2-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 2-[2-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethoxy]benzonitrile is N#Cc1ccccc1OCC(=O)N1C[C@@H](O)C[C@H]1c1cccc(F)c1.
What is the InChIKey of 2-[2-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is CYNIEQLXJUVOCH-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H17FN2O3/c20-15-6-3-5-13(8-15)17-9-16(23)11-22(17)19(24)12-25-18-7-2-1-4-14(18)10-21/h1-8,16-17,23H,9,11-12H2/t16-,17-/m0/s1.
What are the key properties of 2-[2-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethoxy]benzonitrile?
2-[2-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 340.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 100720676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).