3-(4-cyanophenyl)-3-hydroxyazetidine-1-carboxylic acid

C11H10N2O3 — CID 90021905

IUPAC3-(4-cyanophenyl)-3-hydroxyazetidine-1-carboxylic acid
SMILESN#Cc1ccc(C2(O)CN(C(=O)O)C2)cc1
InChIInChI=1S/C11H10N2O3/c12-5-8-1-3-9(4-2-8)11(16)6-13(7-11)10(14)15/h1-4,16H,6-7H2,(H,14,15)
InChIKeyOPXOUJSWDXFRIC-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.74
Rot. Bonds1

About 3-(4-cyanophenyl)-3-hydroxyazetidine-1-carboxylic acid

3-(4-cyanophenyl)-3-hydroxyazetidine-1-carboxylic acid (PubChem CID 90021905) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-3-hydroxyazetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-cyanophenyl)-3-hydroxyazetidine-1-carboxylic acid
PubChem CID90021905
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name3-(4-cyanophenyl)-3-hydroxyazetidine-1-carboxylic acid
SMILESN#Cc1ccc(C2(O)CN(C(=O)O)C2)cc1
InChIInChI=1S/C11H10N2O3/c12-5-8-1-3-9(4-2-8)11(16)6-13(7-11)10(14)15/h1-4,16H,6-7H2,(H,14,15)
InChIKeyOPXOUJSWDXFRIC-UHFFFAOYSA-N
XLogP0.74
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-tert-butyl-2-(4-cyanophenyl)morpholine-4-carboxylic acid
CID 66861410
2-(4-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 170549447
4-(3-hydroxy-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171957931
4-(4-cyanoanilino)piperidine-1-carboxylic acid
CID 69182626
3-[(4-cyanophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
CID 156564776
4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171957923
(2S)-2-(4-cyanophenyl)morpholine-4-carboxylic acid
CID 66862110
(3R,4S)-3-(4-cyanophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 170170800
(3R)-3-(4-cyanophenyl)sulfanylpyrrolidine-1-carboxylic acid
CID 146461396
4-(5-cyano-2-pyridinyl)-3,3-dimethylpiperazine-1-carboxylic acid
CID 67325965
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-(4-acetyl-1-bicyclo[2.2.2]octanyl)benzonitrile
CID 138749196

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-3-hydroxyazetidine-1-carboxylic acid?
The IUPAC name of 3-(4-cyanophenyl)-3-hydroxyazetidine-1-carboxylic acid (CID 90021905) is 3-(4-cyanophenyl)-3-hydroxyazetidine-1-carboxylic acid.
What is the SMILES notation for 3-(4-cyanophenyl)-3-hydroxyazetidine-1-carboxylic acid?
The canonical SMILES for 3-(4-cyanophenyl)-3-hydroxyazetidine-1-carboxylic acid is N#Cc1ccc(C2(O)CN(C(=O)O)C2)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-3-hydroxyazetidine-1-carboxylic acid?
The InChIKey is OPXOUJSWDXFRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c12-5-8-1-3-9(4-2-8)11(16)6-13(7-11)10(14)15/h1-4,16H,6-7H2,(H,14,15).
What are the key properties of 3-(4-cyanophenyl)-3-hydroxyazetidine-1-carboxylic acid?
3-(4-cyanophenyl)-3-hydroxyazetidine-1-carboxylic acid has a molecular weight of 218.21 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-3-hydroxyazetidine-1-carboxylic acid is sourced from PubChem (CID 90021905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).