5-fluoro-2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile

C15H19FN2O2 — CID 128982340

IUPAC5-fluoro-2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCOC[C@@H]1C[C@H](OC)CN1Cc1ccc(F)cc1C#N
InChIInChI=1S/C15H19FN2O2/c1-19-10-14-6-15(20-2)9-18(14)8-11-3-4-13(16)5-12(11)7-17/h3-5,14-15H,6,8-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyWWJHRNBOWHZLBP-GJZGRUSLSA-N
MW278.33 g/mol
LogP1.93
Rot. Bonds5

About 5-fluoro-2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile

5-fluoro-2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 128982340) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is 5-fluoro-2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID128982340
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name5-fluoro-2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCOC[C@@H]1C[C@H](OC)CN1Cc1ccc(F)cc1C#N
InChIInChI=1S/C15H19FN2O2/c1-19-10-14-6-15(20-2)9-18(14)8-11-3-4-13(16)5-12(11)7-17/h3-5,14-15H,6,8-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyWWJHRNBOWHZLBP-GJZGRUSLSA-N
XLogP1.93
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-[[(2R,4R)-4-methoxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129005678
2-[2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
CID 128982302
4-fluoro-2-[[(2S,4R)-4-methoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128982694
4-fluoro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128982786
2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile
CID 113284504
2-cyano-4-fluoro-N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-N-methylbenzenesulfonamide
CID 128975385
5-(3-fluorophenyl)-2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-oxazole
CID 128982322
4-[4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile
CID 154807275
methyl (2R,3S)-1-[(2-cyano-4-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylate
CID 99828506
5-fluoro-2-(3-methoxypyrrolidin-1-yl)benzonitrile
CID 103533377
5-chloro-2-[[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methyl]benzonitrile
CID 154765197
2-[[(3S)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]-5-fluorobenzonitrile
CID 95766599

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile (CID 128982340) is 5-fluoro-2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile is COC[C@@H]1C[C@H](OC)CN1Cc1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is WWJHRNBOWHZLBP-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-19-10-14-6-15(20-2)9-18(14)8-11-3-4-13(16)5-12(11)7-17/h3-5,14-15H,6,8-10H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of 5-fluoro-2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile?
5-fluoro-2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 278.33 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 128982340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).