diethyl (3R,4S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2,2-dicarboxylate

C29H29NO7S — CID 71697118

IUPACdiethyl (3R,4S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H29NO7S/c1-4-36-27(32)29(28(33)37-5-2)24(21-12-8-6-9-13-21)25(26(31)22-14-10-7-11-15-22)30(29)38(34,35)23-18-16-20(3)17-19-23/h6-19,24-25H,4-5H2,1-3H3/t24-,25+/m1/s1
InChIKeyJTNOECOBWJSALL-RPBOFIJWSA-N
MW535.62 g/mol
LogP3.90
Rot. Bonds9

About diethyl (3R,4S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2,2-dicarboxylate

diethyl (3R,4S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2,2-dicarboxylate (PubChem CID 71697118) has the molecular formula C29H29NO7S and a molecular weight of 535.62 g/mol. Its IUPAC name is diethyl (3R,4S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2,2-dicarboxylate
PubChem CID71697118
Molecular FormulaC29H29NO7S
Molecular Weight535.62 g/mol
Exact Mass535.17
IUPAC Namediethyl (3R,4S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H29NO7S/c1-4-36-27(32)29(28(33)37-5-2)24(21-12-8-6-9-13-21)25(26(31)22-14-10-7-11-15-22)30(29)38(34,35)23-18-16-20(3)17-19-23/h6-19,24-25H,4-5H2,1-3H3/t24-,25+/m1/s1
InChIKeyJTNOECOBWJSALL-RPBOFIJWSA-N
XLogP3.90
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 4-acetyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
CID 134854445
diethyl (3R)-4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
CID 134954871
diethyl 4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
CID 132529424
ethyl (2R,3R,4S)-1-(benzenesulfonyl)-4-methyl-3-phenylazetidine-2-carboxylate
CID 134984964
methyl (3S,4S)-4-[(4-methylphenyl)sulfonylamino]-5-oxo-3,5-diphenylpentanoate
CID 102195408
ethyl (2R,3R,4R)-1-(4-methylphenyl)sulfonyl-3,4-diphenylazetidine-2-carboxylate
CID 10765339
ethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate
CID 46237630
ethyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate
CID 46237632
ethyl (2R,3R)-1-(benzenesulfonyl)-3-phenylazetidine-2-carboxylate
CID 46237749
diethyl (3R,4S)-4-benzoyl-1-methylsulfonyl-3-phenylazetidine-2,2-dicarboxylate
CID 71697119
2-[Benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate
CID 101135511
ethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2-carboxylate
CID 101518153

Frequently Asked Questions

What is the IUPAC name of diethyl (3R,4S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2,2-dicarboxylate?
The IUPAC name of diethyl (3R,4S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2,2-dicarboxylate (CID 71697118) is diethyl (3R,4S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3R,4S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2,2-dicarboxylate?
The canonical SMILES for diethyl (3R,4S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl (3R,4S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2,2-dicarboxylate?
The InChIKey is JTNOECOBWJSALL-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H29NO7S/c1-4-36-27(32)29(28(33)37-5-2)24(21-12-8-6-9-13-21)25(26(31)22-14-10-7-11-15-22)30(29)38(34,35)23-18-16-20(3)17-19-23/h6-19,24-25H,4-5H2,1-3H3/t24-,25+/m1/s1.
What are the key properties of diethyl (3R,4S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2,2-dicarboxylate?
diethyl (3R,4S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2,2-dicarboxylate has a molecular weight of 535.62 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,4S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2,2-dicarboxylate is sourced from PubChem (CID 71697118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).