5-fluoro-2-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile

C18H23FN2O2 — CID 129491594

IUPAC5-fluoro-2-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile
SMILESC[C@]1(O)CCOC[C@@H]1[C@H]1CCCN1Cc1ccc(F)cc1C#N
InChIInChI=1S/C18H23FN2O2/c1-18(22)6-8-23-12-16(18)17-3-2-7-21(17)11-13-4-5-15(19)9-14(13)10-20/h4-5,9,16-17,22H,2-3,6-8,11-12H2,1H3/t16-,17-,18+/m1/s1
InChIKeyCVLGZLAUFOPZNE-KURKYZTESA-N
MW318.39 g/mol
LogP2.45
Rot. Bonds3

About 5-fluoro-2-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile

5-fluoro-2-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 129491594) has the molecular formula C18H23FN2O2 and a molecular weight of 318.39 g/mol. Its IUPAC name is 5-fluoro-2-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID129491594
Molecular FormulaC18H23FN2O2
Molecular Weight318.39 g/mol
Exact Mass318.17
IUPAC Name5-fluoro-2-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile
SMILESC[C@]1(O)CCOC[C@@H]1[C@H]1CCCN1Cc1ccc(F)cc1C#N
InChIInChI=1S/C18H23FN2O2/c1-18(22)6-8-23-12-16(18)17-3-2-7-21(17)11-13-4-5-15(19)9-14(13)10-20/h4-5,9,16-17,22H,2-3,6-8,11-12H2,1H3/t16-,17-,18+/m1/s1
InChIKeyCVLGZLAUFOPZNE-KURKYZTESA-N
XLogP2.45
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile (CID 129491594) is 5-fluoro-2-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile is C[C@]1(O)CCOC[C@@H]1[C@H]1CCCN1Cc1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is CVLGZLAUFOPZNE-KURKYZTESA-N. The full InChI is InChI=1S/C18H23FN2O2/c1-18(22)6-8-23-12-16(18)17-3-2-7-21(17)11-13-4-5-15(19)9-14(13)10-20/h4-5,9,16-17,22H,2-3,6-8,11-12H2,1H3/t16-,17-,18+/m1/s1.
What are the key properties of 5-fluoro-2-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile?
5-fluoro-2-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 318.39 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 129491594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).