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

C23H25NO7S — CID 71697119

IUPACdiethyl (3R,4S)-4-benzoyl-1-methylsulfonyl-3-phenylazetidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)N1S(C)(=O)=O
InChIInChI=1S/C23H25NO7S/c1-4-30-21(26)23(22(27)31-5-2)18(16-12-8-6-9-13-16)19(24(23)32(3,28)29)20(25)17-14-10-7-11-15-17/h6-15,18-19H,4-5H2,1-3H3/t18-,19+/m1/s1
InChIKeyZLJGPGLYMDXFCK-MOPGFXCFSA-N
MW459.52 g/mol
LogP2.16
Rot. Bonds8

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

diethyl (3R,4S)-4-benzoyl-1-methylsulfonyl-3-phenylazetidine-2,2-dicarboxylate (PubChem CID 71697119) has the molecular formula C23H25NO7S and a molecular weight of 459.52 g/mol. Its IUPAC name is diethyl (3R,4S)-4-benzoyl-1-methylsulfonyl-3-phenylazetidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4S)-4-benzoyl-1-methylsulfonyl-3-phenylazetidine-2,2-dicarboxylate
PubChem CID71697119
Molecular FormulaC23H25NO7S
Molecular Weight459.52 g/mol
Exact Mass459.14
IUPAC Namediethyl (3R,4S)-4-benzoyl-1-methylsulfonyl-3-phenylazetidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)N1S(C)(=O)=O
InChIInChI=1S/C23H25NO7S/c1-4-30-21(26)23(22(27)31-5-2)18(16-12-8-6-9-13-16)19(24(23)32(3,28)29)20(25)17-14-10-7-11-15-17/h6-15,18-19H,4-5H2,1-3H3/t18-,19+/m1/s1
InChIKeyZLJGPGLYMDXFCK-MOPGFXCFSA-N
XLogP2.16
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.16
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 (3R,4S)-1,4-dibenzoyl-3-phenylazetidine-2,2-dicarboxylate
CID 101515481
diethyl (3R,4S)-1,4-dibenzoyl-3-(4-methylphenyl)azetidine-2,2-dicarboxylate
CID 101515483
diethyl (3R,4S)-1-benzoyl-4-(4-methylbenzoyl)-3-phenylazetidine-2,2-dicarboxylate
CID 101515493
1-O-tert-butyl 2-O,2-O'-diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-1,2,2-tricarboxylate
CID 134943132
diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-2,2-dicarboxylate
CID 134943133
Ethyl 2-(azetidin-1-yl)-2-benzyl-3-oxo-3-phenylpropanoate
CID 42599290
diethyl (3R,4S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2,2-dicarboxylate
CID 71697118

Frequently Asked Questions

What is the IUPAC name of diethyl (3R,4S)-4-benzoyl-1-methylsulfonyl-3-phenylazetidine-2,2-dicarboxylate?
The IUPAC name of diethyl (3R,4S)-4-benzoyl-1-methylsulfonyl-3-phenylazetidine-2,2-dicarboxylate (CID 71697119) is diethyl (3R,4S)-4-benzoyl-1-methylsulfonyl-3-phenylazetidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3R,4S)-4-benzoyl-1-methylsulfonyl-3-phenylazetidine-2,2-dicarboxylate?
The canonical SMILES for diethyl (3R,4S)-4-benzoyl-1-methylsulfonyl-3-phenylazetidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)N1S(C)(=O)=O.
What is the InChIKey of diethyl (3R,4S)-4-benzoyl-1-methylsulfonyl-3-phenylazetidine-2,2-dicarboxylate?
The InChIKey is ZLJGPGLYMDXFCK-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H25NO7S/c1-4-30-21(26)23(22(27)31-5-2)18(16-12-8-6-9-13-16)19(24(23)32(3,28)29)20(25)17-14-10-7-11-15-17/h6-15,18-19H,4-5H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of diethyl (3R,4S)-4-benzoyl-1-methylsulfonyl-3-phenylazetidine-2,2-dicarboxylate?
diethyl (3R,4S)-4-benzoyl-1-methylsulfonyl-3-phenylazetidine-2,2-dicarboxylate has a molecular weight of 459.52 g/mol, XLogP of 2.16, 8 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-methylsulfonyl-3-phenylazetidine-2,2-dicarboxylate is sourced from PubChem (CID 71697119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).