ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylmethoxyazetidine-2-carboxylate

C20H21NO6S — CID 11361686

IUPACethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](OCc2ccccc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO6S/c1-3-26-20(23)17-18(27-13-15-7-5-4-6-8-15)19(22)21(17)28(24,25)16-11-9-14(2)10-12-16/h4-12,17-18H,3,13H2,1-2H3/t17-,18-/m1/s1
InChIKeyIFCRXXJCLDFTAL-QZTJIDSGSA-N
MW403.46 g/mol
LogP2.04
Rot. Bonds7

About ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylmethoxyazetidine-2-carboxylate

ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylmethoxyazetidine-2-carboxylate (PubChem CID 11361686) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylmethoxyazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
PubChem CID11361686
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Nameethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](OCc2ccccc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO6S/c1-3-26-20(23)17-18(27-13-15-7-5-4-6-8-15)19(22)21(17)28(24,25)16-11-9-14(2)10-12-16/h4-12,17-18H,3,13H2,1-2H3/t17-,18-/m1/s1
InChIKeyIFCRXXJCLDFTAL-QZTJIDSGSA-N
XLogP2.04
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylmethoxyazetidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Benzyl-4-oxo-1-(toluene-4-sulfonyl)-azetidine-2-carboxylic acid benzyl ester
CID 10694806
ethyl (2R,3S)-1-(4-methylphenyl)sulfonyl-4-oxo-3-(phenoxymethyl)azetidine-2-carboxylate
CID 11235065
ethyl (2R,3R)-3-acetyloxy-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 11337198
ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenoxyazetidine-2-carboxylate
CID 12112169
benzyl (2S)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 13970796
Benzyl 2-[2-(benzenesulfonyloxymethyl)-4-oxoazetidin-1-yl]acetate
CID 13370424
(S)-1-benzyloxycarbonylmethyl-4-benzene-sulfonyloxymethylazetidin-2-one
CID 13370425
ethyl (2S,3R)-4-oxo-1,3-bis(phenylmethoxy)azetidine-2-carboxylate
CID 13515973
methyl (2S,3R)-4-oxo-1,3-bis(phenylmethoxy)azetidine-2-carboxylate
CID 13655673
[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl (2R)-2-methoxy-2-phenylacetate
CID 18642571
[(2S,3S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidin-2-yl]methyl (2R)-2-methoxy-2-phenylacetate
CID 57025498
benzyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-4-oxoazetidine-2-carboxylate
CID 57138936

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylmethoxyazetidine-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylmethoxyazetidine-2-carboxylate (CID 11361686) is ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylmethoxyazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylmethoxyazetidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylmethoxyazetidine-2-carboxylate is CCOC(=O)[C@H]1[C@@H](OCc2ccccc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylmethoxyazetidine-2-carboxylate?
The InChIKey is IFCRXXJCLDFTAL-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-3-26-20(23)17-18(27-13-15-7-5-4-6-8-15)19(22)21(17)28(24,25)16-11-9-14(2)10-12-16/h4-12,17-18H,3,13H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylmethoxyazetidine-2-carboxylate?
ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylmethoxyazetidine-2-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylmethoxyazetidine-2-carboxylate is sourced from PubChem (CID 11361686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).