ethyl (3S,4S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate

C22H23NO5S — CID 11697297

IUPACethyl (3S,4S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate
SMILESCCOC(=O)CN1C(=O)[C@](Sc2ccccc2)(C(=O)OCC)[C@@H]1c1ccccc1
InChIInChI=1S/C22H23NO5S/c1-3-27-18(24)15-23-19(16-11-7-5-8-12-16)22(20(23)25,21(26)28-4-2)29-17-13-9-6-10-14-17/h5-14,19H,3-4,15H2,1-2H3/t19-,22-/m0/s1
InChIKeyFGJJXOLSOLYZON-UGKGYDQZSA-N
MW413.50 g/mol
LogP3.23
Rot. Bonds8

About ethyl (3S,4S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate

ethyl (3S,4S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate (PubChem CID 11697297) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is ethyl (3S,4S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate
PubChem CID11697297
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Nameethyl (3S,4S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate
SMILESCCOC(=O)CN1C(=O)[C@](Sc2ccccc2)(C(=O)OCC)[C@@H]1c1ccccc1
InChIInChI=1S/C22H23NO5S/c1-3-27-18(24)15-23-19(16-11-7-5-8-12-16)22(20(23)25,21(26)28-4-2)29-17-13-9-6-10-14-17/h5-14,19H,3-4,15H2,1-2H3/t19-,22-/m0/s1
InChIKeyFGJJXOLSOLYZON-UGKGYDQZSA-N
XLogP3.23
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R,4R)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 12168118
Ethyl 3-[(1-cyclohexyl-2-ethoxy-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate
CID 68698999
ethyl (3R,4S)-2-oxo-4-phenyl-1-(2-phenylethyl)azetidine-3-carboxylate
CID 135020703
ethyl (3R,4R)-2-oxo-4-phenyl-1-[(1S)-1-phenylethyl]azetidine-3-carboxylate
CID 10758260
ethyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 101881311
Methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-methylamino]-2-phenylacetate
CID 18793872
methyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-methylamino]-2-phenylacetate
CID 21967980
Methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-3-phenylpropanoate
CID 54148459
[(3S,4S)-1-methyl-2-oxo-4-phenyl-3-phenylsulfanylazetidin-3-yl] acetate
CID 58843843
6-(1-Acetyloxyethyl)-4-benzyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70504346
[(3S,4S)-2-oxo-4-phenyl-3-phenylsulfanyl-1-phosphanylazetidin-3-yl] acetate
CID 71199291
Methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-2-methyl-3-phenylpropanoate
CID 140988507

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate (CID 11697297) is ethyl (3S,4S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate is CCOC(=O)CN1C(=O)[C@](Sc2ccccc2)(C(=O)OCC)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (3S,4S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate?
The InChIKey is FGJJXOLSOLYZON-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-3-27-18(24)15-23-19(16-11-7-5-8-12-16)22(20(23)25,21(26)28-4-2)29-17-13-9-6-10-14-17/h5-14,19H,3-4,15H2,1-2H3/t19-,22-/m0/s1.
What are the key properties of ethyl (3S,4S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate?
ethyl (3S,4S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-1-(2-ethoxy-2-oxoethyl)-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate is sourced from PubChem (CID 11697297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).