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

C22H23NO5 — CID 134943133

IUPACdiethyl (3R,4S)-4-benzoyl-3-phenylazetidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H23NO5/c1-3-27-20(25)22(21(26)28-4-2)17(15-11-7-5-8-12-15)18(23-22)19(24)16-13-9-6-10-14-16/h5-14,17-18,23H,3-4H2,1-2H3/t17-,18+/m1/s1
InChIKeyQKWQXFMTMWPOBF-MSOLQXFVSA-N
MW381.43 g/mol
LogP2.49
Rot. Bonds7

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

diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-2,2-dicarboxylate (PubChem CID 134943133) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4S)-4-benzoyl-3-phenylazetidine-2,2-dicarboxylate
PubChem CID134943133
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Namediethyl (3R,4S)-4-benzoyl-3-phenylazetidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H23NO5/c1-3-27-20(25)22(21(26)28-4-2)17(15-11-7-5-8-12-15)18(23-22)19(24)16-13-9-6-10-14-16/h5-14,17-18,23H,3-4H2,1-2H3/t17-,18+/m1/s1
InChIKeyQKWQXFMTMWPOBF-MSOLQXFVSA-N
XLogP2.49
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(5-oxo-5-phenylpentanoyl)phenylalaninate
CID 20969080
Diethyl 2-(butanoylamino)-2-(3-oxo-3-phenylpropyl)propanedioate
CID 11025235
4-Cyclohexyl-4-(3-fluorobenzoyl)-2-methyl-1,3-oxazolidin-5-one
CID 70099362
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
ethyl 4-(2-iodobenzoyl)-3-(4-methylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 134838428
1-O-tert-butyl 2-O,2-O'-diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-1,2,2-tricarboxylate
CID 134943132
Diethyl 2-benzamido-2-(3-oxo-1,3-diphenylpropyl)propanedioate
CID 134943134
ethyl 3-phenyl-4-[2-(2-phenylacetyl)benzoyl]-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 135026240
Diethyl 2-benzamido-2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 135063985
Diethyl 2-benzamido-2-[3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedioate
CID 135064884

Frequently Asked Questions

What is the IUPAC name of diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-2,2-dicarboxylate?
The IUPAC name of diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-2,2-dicarboxylate (CID 134943133) is diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-2,2-dicarboxylate?
The canonical SMILES for diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)N[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-2,2-dicarboxylate?
The InChIKey is QKWQXFMTMWPOBF-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-27-20(25)22(21(26)28-4-2)17(15-11-7-5-8-12-15)18(23-22)19(24)16-13-9-6-10-14-16/h5-14,17-18,23H,3-4H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-2,2-dicarboxylate?
diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-2,2-dicarboxylate has a molecular weight of 381.43 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-2,2-dicarboxylate is sourced from PubChem (CID 134943133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).