2-fluoro-6-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]benzonitrile

C18H17FN2O2 — CID 129481975

IUPAC2-fluoro-6-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]benzonitrile
SMILESCOc1cccc([C@@H]2C[C@H](O)CN2c2cccc(F)c2C#N)c1
InChIInChI=1S/C18H17FN2O2/c1-23-14-5-2-4-12(8-14)18-9-13(22)11-21(18)17-7-3-6-16(19)15(17)10-20/h2-8,13,18,22H,9,11H2,1H3/t13-,18-/m0/s1
InChIKeyMVPQYGHHMWBORL-UGSOOPFHSA-N
MW312.34 g/mol
LogP3.02
Rot. Bonds3

About 2-fluoro-6-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]benzonitrile

2-fluoro-6-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 129481975) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-fluoro-6-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]benzonitrile
PubChem CID129481975
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name2-fluoro-6-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]benzonitrile
SMILESCOc1cccc([C@@H]2C[C@H](O)CN2c2cccc(F)c2C#N)c1
InChIInChI=1S/C18H17FN2O2/c1-23-14-5-2-4-12(8-14)18-9-13(22)11-21(18)17-7-3-6-16(19)15(17)10-20/h2-8,13,18,22H,9,11H2,1H3/t13-,18-/m0/s1
InChIKeyMVPQYGHHMWBORL-UGSOOPFHSA-N
XLogP3.02
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-1-(3-fluoro-2-pyridinyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481949
5-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 129482001
4-fluoro-2-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128965761
(3S,5R)-5-(3-methoxyphenyl)-1-(1,6-naphthyridin-4-yl)pyrrolidin-3-ol
CID 129482038
5-(3-methoxyphenyl)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-ol
CID 128964886
(3-fluorophenyl)-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 125141501
5-(3-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)pyrrolidin-3-ol
CID 128964251
(3R,5R)-1-(6-ethyl-2-methylpyrimidin-4-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481983
4-[2-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 129481477
(3S,5R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481070
(3S,5R)-1-(2-ethyl-6-methylpyrimidin-4-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 100647139
4-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]benzonitrile
CID 129349528

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]benzonitrile (CID 129481975) is 2-fluoro-6-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]benzonitrile is COc1cccc([C@@H]2C[C@H](O)CN2c2cccc(F)c2C#N)c1.
What is the InChIKey of 2-fluoro-6-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is MVPQYGHHMWBORL-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-23-14-5-2-4-12(8-14)18-9-13(22)11-21(18)17-7-3-6-16(19)15(17)10-20/h2-8,13,18,22H,9,11H2,1H3/t13-,18-/m0/s1.
What are the key properties of 2-fluoro-6-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]benzonitrile?
2-fluoro-6-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 312.34 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 129481975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).