4-[(2S,3R)-3-(2-fluorophenoxy)-1-(4-methoxybutyl)-4-oxoazetidin-2-yl]benzonitrile

C21H21FN2O3 — CID 52909205

IUPAC4-[(2S,3R)-3-(2-fluorophenoxy)-1-(4-methoxybutyl)-4-oxoazetidin-2-yl]benzonitrile
SMILESCOCCCCN1C(=O)[C@H](Oc2ccccc2F)[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C21H21FN2O3/c1-26-13-5-4-12-24-19(16-10-8-15(14-23)9-11-16)20(21(24)25)27-18-7-3-2-6-17(18)22/h2-3,6-11,19-20H,4-5,12-13H2,1H3/t19-,20+/m0/s1
InChIKeyOQZPUAXQVPRMQJ-VQTJNVASSA-N
MW368.41 g/mol
LogP3.45
Rot. Bonds8

About 4-[(2S,3R)-3-(2-fluorophenoxy)-1-(4-methoxybutyl)-4-oxoazetidin-2-yl]benzonitrile

4-[(2S,3R)-3-(2-fluorophenoxy)-1-(4-methoxybutyl)-4-oxoazetidin-2-yl]benzonitrile (PubChem CID 52909205) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is 4-[(2S,3R)-3-(2-fluorophenoxy)-1-(4-methoxybutyl)-4-oxoazetidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,3R)-3-(2-fluorophenoxy)-1-(4-methoxybutyl)-4-oxoazetidin-2-yl]benzonitrile
PubChem CID52909205
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name4-[(2S,3R)-3-(2-fluorophenoxy)-1-(4-methoxybutyl)-4-oxoazetidin-2-yl]benzonitrile
SMILESCOCCCCN1C(=O)[C@H](Oc2ccccc2F)[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C21H21FN2O3/c1-26-13-5-4-12-24-19(16-10-8-15(14-23)9-11-16)20(21(24)25)27-18-7-3-2-6-17(18)22/h2-3,6-11,19-20H,4-5,12-13H2,1H3/t19-,20+/m0/s1
InChIKeyOQZPUAXQVPRMQJ-VQTJNVASSA-N
XLogP3.45
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-3-(2-fluorophenoxy)-1-(4-methoxybutyl)-4-oxoazetidin-2-yl]benzonitrile?
The IUPAC name of 4-[(2S,3R)-3-(2-fluorophenoxy)-1-(4-methoxybutyl)-4-oxoazetidin-2-yl]benzonitrile (CID 52909205) is 4-[(2S,3R)-3-(2-fluorophenoxy)-1-(4-methoxybutyl)-4-oxoazetidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,3R)-3-(2-fluorophenoxy)-1-(4-methoxybutyl)-4-oxoazetidin-2-yl]benzonitrile?
The canonical SMILES for 4-[(2S,3R)-3-(2-fluorophenoxy)-1-(4-methoxybutyl)-4-oxoazetidin-2-yl]benzonitrile is COCCCCN1C(=O)[C@H](Oc2ccccc2F)[C@@H]1c1ccc(C#N)cc1.
What is the InChIKey of 4-[(2S,3R)-3-(2-fluorophenoxy)-1-(4-methoxybutyl)-4-oxoazetidin-2-yl]benzonitrile?
The InChIKey is OQZPUAXQVPRMQJ-VQTJNVASSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-26-13-5-4-12-24-19(16-10-8-15(14-23)9-11-16)20(21(24)25)27-18-7-3-2-6-17(18)22/h2-3,6-11,19-20H,4-5,12-13H2,1H3/t19-,20+/m0/s1.
What are the key properties of 4-[(2S,3R)-3-(2-fluorophenoxy)-1-(4-methoxybutyl)-4-oxoazetidin-2-yl]benzonitrile?
4-[(2S,3R)-3-(2-fluorophenoxy)-1-(4-methoxybutyl)-4-oxoazetidin-2-yl]benzonitrile has a molecular weight of 368.41 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-3-(2-fluorophenoxy)-1-(4-methoxybutyl)-4-oxoazetidin-2-yl]benzonitrile is sourced from PubChem (CID 52909205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).