ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfanyl)azetidine-2-carboxylate

C13H12F3NO3S — CID 14609733

IUPACethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfanyl)azetidine-2-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)C(=O)N1SC(F)(F)F
InChIInChI=1S/C13H12F3NO3S/c1-2-20-12(19)10-9(8-6-4-3-5-7-8)11(18)17(10)21-13(14,15)16/h3-7,9-10H,2H2,1H3
InChIKeyTUZUDPNISZPSGX-UHFFFAOYSA-N
MW319.30 g/mol
LogP2.71
Rot. Bonds4

About ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfanyl)azetidine-2-carboxylate

ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfanyl)azetidine-2-carboxylate (PubChem CID 14609733) has the molecular formula C13H12F3NO3S and a molecular weight of 319.30 g/mol. Its IUPAC name is ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfanyl)azetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfanyl)azetidine-2-carboxylate
PubChem CID14609733
Molecular FormulaC13H12F3NO3S
Molecular Weight319.30 g/mol
Exact Mass319.05
IUPAC Nameethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfanyl)azetidine-2-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)C(=O)N1SC(F)(F)F
InChIInChI=1S/C13H12F3NO3S/c1-2-20-12(19)10-9(8-6-4-3-5-7-8)11(18)17(10)21-13(14,15)16/h3-7,9-10H,2H2,1H3
InChIKeyTUZUDPNISZPSGX-UHFFFAOYSA-N
XLogP2.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfanyl)azetidine-2-carboxylate?
The IUPAC name of ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfanyl)azetidine-2-carboxylate (CID 14609733) is ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfanyl)azetidine-2-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfanyl)azetidine-2-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfanyl)azetidine-2-carboxylate is CCOC(=O)C1C(c2ccccc2)C(=O)N1SC(F)(F)F.
What is the InChIKey of ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfanyl)azetidine-2-carboxylate?
The InChIKey is TUZUDPNISZPSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3S/c1-2-20-12(19)10-9(8-6-4-3-5-7-8)11(18)17(10)21-13(14,15)16/h3-7,9-10H,2H2,1H3.
What are the key properties of ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfanyl)azetidine-2-carboxylate?
ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfanyl)azetidine-2-carboxylate has a molecular weight of 319.30 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfanyl)azetidine-2-carboxylate is sourced from PubChem (CID 14609733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).