ethyl (2R,3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate

C20H21NO5S — CID 11269209

IUPACethyl (2R,3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](Cc2ccccc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO5S/c1-3-26-20(23)18-17(13-15-7-5-4-6-8-15)19(22)21(18)27(24,25)16-11-9-14(2)10-12-16/h4-12,17-18H,3,13H2,1-2H3/t17-,18-/m1/s1
InChIKeyXAPXVMIVFIZWTR-QZTJIDSGSA-N
MW387.46 g/mol
LogP2.32
Rot. Bonds6

About ethyl (2R,3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate

ethyl (2R,3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate (PubChem CID 11269209) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is ethyl (2R,3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
PubChem CID11269209
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Nameethyl (2R,3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](Cc2ccccc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO5S/c1-3-26-20(23)18-17(13-15-7-5-4-6-8-15)19(22)21(18)27(24,25)16-11-9-14(2)10-12-16/h4-12,17-18H,3,13H2,1-2H3/t17-,18-/m1/s1
InChIKeyXAPXVMIVFIZWTR-QZTJIDSGSA-N
XLogP2.32
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9909789
Benzoic acid 3-benzyl-4-oxo-1-(toluene-4-sulfonyl)-azetidin-2-ylmethyl ester
CID 10694805
3-Benzyl-4-oxo-1-(toluene-4-sulfonyl)-azetidine-2-carboxylic acid benzyl ester
CID 10694806
ethyl (2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 134919861
Methyl 2-(5-oxo-4-phenyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217617
2-[3-Ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]oxyacetic acid
CID 15934717
ethyl (2R,3R,4R)-1-(benzenesulfonyl)-3,4-diphenylazetidine-2-carboxylate
CID 10598279
Ethyl 1-(4-methylphenyl)sulfonyl-4-oxo-3,3-diphenylazetidine-2-carboxylate
CID 10895632
ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylazetidine-2-carboxylate
CID 11406156
ethyl (2R,3R)-3-ethenyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 12166094
ethyl 2-[(2R,3S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidin-3-yl]acetate
CID 12184386
ethyl (2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 14543848

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate (CID 11269209) is ethyl (2R,3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate is CCOC(=O)[C@H]1[C@@H](Cc2ccccc2)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R,3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
The InChIKey is XAPXVMIVFIZWTR-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-3-26-20(23)18-17(13-15-7-5-4-6-8-15)19(22)21(18)27(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)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
ethyl (2R,3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-benzyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 11269209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).