2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propanenitrile

C13H16N2O2 — CID 171871500

IUPAC2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propanenitrile
SMILESN#CC(O)C(O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C13H16N2O2/c14-9-12(16)13(17)10-3-5-11(6-4-10)15-7-1-2-8-15/h3-6,12-13,16-17H,1-2,7-8H2
InChIKeyUKDJZBNNDKJAGA-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.20
Rot. Bonds3

About 2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propanenitrile

2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propanenitrile (PubChem CID 171871500) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propanenitrile
PubChem CID171871500
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propanenitrile
SMILESN#CC(O)C(O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C13H16N2O2/c14-9-12(16)13(17)10-3-5-11(6-4-10)15-7-1-2-8-15/h3-6,12-13,16-17H,1-2,7-8H2
InChIKeyUKDJZBNNDKJAGA-UHFFFAOYSA-N
XLogP1.20
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxy-3-(4-piperidin-1-ylphenyl)propanenitrile
CID 171871508
2,3-dihydroxy-3-(3-piperidin-1-ylphenyl)propanenitrile
CID 171871056
(1R,2S)-1-phenyl-2-(4-piperidin-1-ylphenyl)ethane-1,2-diol
CID 102036092
2-(4-pyrrolidin-1-ylphenyl)propanenitrile
CID 117047484
2,3-dihydroxy-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)propanenitrile
CID 171871029
3-chloro-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol
CID 171863294
3-amino-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol
CID 170829272
(1S)-1-(4-piperidin-1-ylphenyl)ethanol
CID 10104408
2,3-dihydroxy-3-(2-pyrrolidin-1-ylphenyl)propanenitrile
CID 171871499
3-(4-hydrazinylphenyl)-2,3-dihydroxypropanenitrile
CID 171869910
2,3-dihydroxy-3-[4-(1,2,4-triazol-1-yl)phenyl]propanenitrile
CID 171871498
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propanenitrile (CID 171871500) is 2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propanenitrile is N#CC(O)C(O)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propanenitrile?
The InChIKey is UKDJZBNNDKJAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c14-9-12(16)13(17)10-3-5-11(6-4-10)15-7-1-2-8-15/h3-6,12-13,16-17H,1-2,7-8H2.
What are the key properties of 2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propanenitrile?
2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propanenitrile has a molecular weight of 232.28 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propanenitrile is sourced from PubChem (CID 171871500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).