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

C15H17NO7S — CID 11337198

IUPACethyl (2R,3R)-3-acetyloxy-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](OC(C)=O)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H17NO7S/c1-4-22-15(19)12-13(23-10(3)17)14(18)16(12)24(20,21)11-7-5-9(2)6-8-11/h5-8,12-13H,4H2,1-3H3/t12-,13-/m1/s1
InChIKeyXZFHDSIDBRNNPT-CHWSQXEVSA-N
MW355.37 g/mol
LogP0.39
Rot. Bonds5

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

ethyl (2R,3R)-3-acetyloxy-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate (PubChem CID 11337198) has the molecular formula C15H17NO7S and a molecular weight of 355.37 g/mol. Its IUPAC name is ethyl (2R,3R)-3-acetyloxy-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-acetyloxy-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
PubChem CID11337198
Molecular FormulaC15H17NO7S
Molecular Weight355.37 g/mol
Exact Mass355.07
IUPAC Nameethyl (2R,3R)-3-acetyloxy-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](OC(C)=O)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H17NO7S/c1-4-22-15(19)12-13(23-10(3)17)14(18)16(12)24(20,21)11-7-5-9(2)6-8-11/h5-8,12-13H,4H2,1-3H3/t12-,13-/m1/s1
InChIKeyXZFHDSIDBRNNPT-CHWSQXEVSA-N
XLogP0.39
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 134919861
Methyl 1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 14321658
2-[3-Ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]oxyacetic acid
CID 15934717
ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 11361686
methyl 4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-(4-methylphenyl)sulfonylamino]-2-oxobutanoate
CID 12046121
ethyl (2S,3R)-3-bromo-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 12166093
ethyl (2R,3R)-3-ethenyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 12166094
ethyl (2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 14543848
ethyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 92860906
Diethyl 1-(4-methylphenyl)sulfonylazetidine-2,2-dicarboxylate
CID 102450734
ethyl (2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 135065552
1-(Toluene-4-sulfonyl)-3-vinylazetidine-2-carboxylic acid, ethyl ester
CID 563534

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-acetyloxy-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-acetyloxy-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate (CID 11337198) is ethyl (2R,3R)-3-acetyloxy-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-acetyloxy-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-acetyloxy-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate is CCOC(=O)[C@H]1[C@@H](OC(C)=O)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R,3R)-3-acetyloxy-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
The InChIKey is XZFHDSIDBRNNPT-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H17NO7S/c1-4-22-15(19)12-13(23-10(3)17)14(18)16(12)24(20,21)11-7-5-9(2)6-8-11/h5-8,12-13H,4H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-acetyloxy-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate?
ethyl (2R,3R)-3-acetyloxy-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate has a molecular weight of 355.37 g/mol, XLogP of 0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-acetyloxy-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 11337198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).