4-[(2R)-2-hydroxy-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile

C18H21N3O2 — CID 124725866

IUPAC4-[(2R)-2-hydroxy-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@H](O)CN2CCC[C@H]2c2ccc[nH]2)cc1
InChIInChI=1S/C18H21N3O2/c19-11-14-5-7-16(8-6-14)23-13-15(22)12-21-10-2-4-18(21)17-3-1-9-20-17/h1,3,5-9,15,18,20,22H,2,4,10,12-13H2/t15-,18+/m1/s1
InChIKeyBMWSQQNNVNNUDT-QAPCUYQASA-N
MW311.39 g/mol
LogP2.46
Rot. Bonds6

About 4-[(2R)-2-hydroxy-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile

4-[(2R)-2-hydroxy-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile (PubChem CID 124725866) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-[(2R)-2-hydroxy-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2R)-2-hydroxy-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile
PubChem CID124725866
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name4-[(2R)-2-hydroxy-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@H](O)CN2CCC[C@H]2c2ccc[nH]2)cc1
InChIInChI=1S/C18H21N3O2/c19-11-14-5-7-16(8-6-14)23-13-15(22)12-21-10-2-4-18(21)17-3-1-9-20-17/h1,3,5-9,15,18,20,22H,2,4,10,12-13H2/t15-,18+/m1/s1
InChIKeyBMWSQQNNVNNUDT-QAPCUYQASA-N
XLogP2.46
TPSA72.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 95569846
4-[(2R)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 100844016
4-[(2R)-2-hydroxy-3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 98763564
4-[2-hydroxy-3-[2-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 111750629
4-[(2S)-2-hydroxy-3-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 97211601
4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile
CID 92983492
4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile
CID 56809850
(2R)-1-(4-fluorophenoxy)-3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-2-ol
CID 92817655
4-[(2S)-2-hydroxy-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propoxy]benzonitrile
CID 95609524
1-(2-fluorophenyl)-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanol
CID 110899499
4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile
CID 100851303
(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-hydroxy-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[(2R)-2-hydroxy-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile (CID 124725866) is 4-[(2R)-2-hydroxy-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[(2R)-2-hydroxy-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[(2R)-2-hydroxy-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile is N#Cc1ccc(OC[C@H](O)CN2CCC[C@H]2c2ccc[nH]2)cc1.
What is the InChIKey of 4-[(2R)-2-hydroxy-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile?
The InChIKey is BMWSQQNNVNNUDT-QAPCUYQASA-N. The full InChI is InChI=1S/C18H21N3O2/c19-11-14-5-7-16(8-6-14)23-13-15(22)12-21-10-2-4-18(21)17-3-1-9-20-17/h1,3,5-9,15,18,20,22H,2,4,10,12-13H2/t15-,18+/m1/s1.
What are the key properties of 4-[(2R)-2-hydroxy-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile?
4-[(2R)-2-hydroxy-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile has a molecular weight of 311.39 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-hydroxy-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 124725866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).