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

C13H12F3NO5S — CID 14609732

IUPACethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfonyl)azetidine-2-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)C(=O)N1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H12F3NO5S/c1-2-22-12(19)10-9(8-6-4-3-5-7-8)11(18)17(10)23(20,21)13(14,15)16/h3-7,9-10H,2H2,1H3
InChIKeyWCFDDQMTDIAJBN-UHFFFAOYSA-N
MW351.30 g/mol
LogP1.39
Rot. Bonds4

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

ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfonyl)azetidine-2-carboxylate (PubChem CID 14609732) has the molecular formula C13H12F3NO5S and a molecular weight of 351.30 g/mol. Its IUPAC name is ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfonyl)azetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfonyl)azetidine-2-carboxylate
PubChem CID14609732
Molecular FormulaC13H12F3NO5S
Molecular Weight351.30 g/mol
Exact Mass351.04
IUPAC Nameethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfonyl)azetidine-2-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)C(=O)N1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H12F3NO5S/c1-2-22-12(19)10-9(8-6-4-3-5-7-8)11(18)17(10)23(20,21)13(14,15)16/h3-7,9-10H,2H2,1H3
InChIKeyWCFDDQMTDIAJBN-UHFFFAOYSA-N
XLogP1.39
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Carboethoxy-3-phenyl-1-trifluoromethanesulfenylazetidin-2-one
CID 14609733
ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate
CID 11406156
(3r,4r)-4-Ethoxycarbonyl-3-phenylazetidin-2-one
CID 101187676
ethyl (1R,2R,3R)-1-benzyl-1-methyl-3-phenylazetidin-1-ium-2-carboxylate;trifluoromethanesulfonate
CID 12189591
4-Carboethoxy-3-phenylazetidin-2-one
CID 14543819
ethyl (2S,3R)-4-oxo-3-phenylazetidine-2-carboxylate
CID 14543821
Ethyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate
CID 5241759
Ethyl 1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate
CID 5241760
ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate
CID 11176249
methyl (2S,3S)-4-oxo-3-phenylazetidine-2-carboxylate
CID 21673999
methyl (2R,3S)-4-oxo-3-phenylazetidine-2-carboxylate
CID 100915476
methyl (2S,3R)-4-oxo-3-phenylazetidine-2-carboxylate
CID 100915477

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfonyl)azetidine-2-carboxylate?
The IUPAC name of ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfonyl)azetidine-2-carboxylate (CID 14609732) is ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfonyl)azetidine-2-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfonyl)azetidine-2-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfonyl)azetidine-2-carboxylate is CCOC(=O)C1C(c2ccccc2)C(=O)N1S(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfonyl)azetidine-2-carboxylate?
The InChIKey is WCFDDQMTDIAJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO5S/c1-2-22-12(19)10-9(8-6-4-3-5-7-8)11(18)17(10)23(20,21)13(14,15)16/h3-7,9-10H,2H2,1H3.
What are the key properties of ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfonyl)azetidine-2-carboxylate?
ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfonyl)azetidine-2-carboxylate has a molecular weight of 351.30 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-phenyl-1-(trifluoromethylsulfonyl)azetidine-2-carboxylate is sourced from PubChem (CID 14609732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).