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

C18H23FN2O2 — CID 129491620

IUPAC2-fluoro-4-[[(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(C#N)c(F)c1
InChIInChI=1S/C18H23FN2O2/c1-18(22)6-8-23-12-15(18)17-3-2-7-21(17)11-13-4-5-14(10-20)16(19)9-13/h4-5,9,15,17,22H,2-3,6-8,11-12H2,1H3/t15-,17-,18+/m1/s1
InChIKeyLLYNKCXIWRVCQU-NXHRZFHOSA-N
MW318.39 g/mol
LogP2.45
Rot. Bonds3

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

2-fluoro-4-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 129491620) has the molecular formula C18H23FN2O2 and a molecular weight of 318.39 g/mol. Its IUPAC name is 2-fluoro-4-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID129491620
Molecular FormulaC18H23FN2O2
Molecular Weight318.39 g/mol
Exact Mass318.17
IUPAC Name2-fluoro-4-[[(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(C#N)c(F)c1
InChIInChI=1S/C18H23FN2O2/c1-18(22)6-8-23-12-15(18)17-3-2-7-21(17)11-13-4-5-14(10-20)16(19)9-13/h4-5,9,15,17,22H,2-3,6-8,11-12H2,1H3/t15-,17-,18+/m1/s1
InChIKeyLLYNKCXIWRVCQU-NXHRZFHOSA-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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Related Compounds

2-fluoro-5-[[2-(4-hydroxy-4-methyloxan-3-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 167902401
5-fluoro-2-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile
CID 129491594
2-fluoro-4-[[(3S)-3-[(1S,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]benzonitrile
CID 129346639
3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzamide
CID 129483777
3-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 129483340
2-fluoro-4-[[(3R)-3-[(1R,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile
CID 129351578
2-[2-[[(2R)-2-[(3R,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
CID 129484122
(3S,4S)-3-[(2R)-1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol
CID 129491662
(3R,4R)-4-methyl-3-[(2R)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol
CID 129346036
(3S,4S)-4-methyl-3-[(2R)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol
CID 129346038
(3R,4R)-3-[(2R)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol
CID 129491527
(3R,4S)-3-[(2S)-1-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol
CID 129483737

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile (CID 129491620) is 2-fluoro-4-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[[(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(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is LLYNKCXIWRVCQU-NXHRZFHOSA-N. The full InChI is InChI=1S/C18H23FN2O2/c1-18(22)6-8-23-12-15(18)17-3-2-7-21(17)11-13-4-5-14(10-20)16(19)9-13/h4-5,9,15,17,22H,2-3,6-8,11-12H2,1H3/t15-,17-,18+/m1/s1.
What are the key properties of 2-fluoro-4-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile?
2-fluoro-4-[[(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 2-fluoro-4-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 129491620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).