4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile

C20H22N2O2 — CID 100851303

IUPAC4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@H](O)CN2CC[C@@H](c3ccccc3)C2)cc1
InChIInChI=1S/C20H22N2O2/c21-12-16-6-8-20(9-7-16)24-15-19(23)14-22-11-10-18(13-22)17-4-2-1-3-5-17/h1-9,18-19,23H,10-11,13-15H2/t18-,19-/m1/s1
InChIKeyGFSBHAKNBLJFIT-RTBURBONSA-N
MW322.41 g/mol
LogP2.79
Rot. Bonds6

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

4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile (PubChem CID 100851303) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile
PubChem CID100851303
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OC[C@H](O)CN2CC[C@@H](c3ccccc3)C2)cc1
InChIInChI=1S/C20H22N2O2/c21-12-16-6-8-20(9-7-16)24-15-19(23)14-22-11-10-18(13-22)17-4-2-1-3-5-17/h1-9,18-19,23H,10-11,13-15H2/t18-,19-/m1/s1
InChIKeyGFSBHAKNBLJFIT-RTBURBONSA-N
XLogP2.79
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-hydroxy-3-(2-phenylmorpholin-4-yl)propoxy]benzonitrile
CID 110885577
4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 55504363
4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile
CID 56809850
4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile
CID 31061142
4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 7874330
4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 110901888
(2R)-1-naphthalen-1-yloxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol
CID 100856123
(2R)-1-[(2-methylpropan-2-yl)oxy]-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-2-ol
CID 94824860
4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908
N-[4-[(2R)-2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]phenyl]methanesulfonamide
CID 97013591
4-[(2S)-3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-2-hydroxypropoxy]benzonitrile
CID 95322904
4-[(2S)-2-hydroxy-3-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]propoxy]benzonitrile
CID 97069128

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile (CID 100851303) is 4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile is N#Cc1ccc(OC[C@H](O)CN2CC[C@@H](c3ccccc3)C2)cc1.
What is the InChIKey of 4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile?
The InChIKey is GFSBHAKNBLJFIT-RTBURBONSA-N. The full InChI is InChI=1S/C20H22N2O2/c21-12-16-6-8-20(9-7-16)24-15-19(23)14-22-11-10-18(13-22)17-4-2-1-3-5-17/h1-9,18-19,23H,10-11,13-15H2/t18-,19-/m1/s1.
What are the key properties of 4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile?
4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile has a molecular weight of 322.41 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 100851303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).