diethyl (2S,3R,4S)-4-benzoyl-3-phenyl-2-(phenylcarbamoyl)azetidine-1,2-dicarboxylate

C29H28N2O6 — CID 71698005

IUPACdiethyl (2S,3R,4S)-4-benzoyl-3-phenyl-2-(phenylcarbamoyl)azetidine-1,2-dicarboxylate
SMILESCCOC(=O)N1[C@H](C(=O)c2ccccc2)[C@@H](c2ccccc2)[C@]1(C(=O)Nc1ccccc1)C(=O)OCC
InChIInChI=1S/C29H28N2O6/c1-3-36-27(34)29(26(33)30-22-18-12-7-13-19-22)23(20-14-8-5-9-15-20)24(31(29)28(35)37-4-2)25(32)21-16-10-6-11-17-21/h5-19,23-24H,3-4H2,1-2H3,(H,30,33)/t23-,24+,29+/m1/s1
InChIKeyOPPDKKNHTPWYFX-UQARTHHBSA-N
MW500.55 g/mol
LogP4.43
Rot. Bonds8

About diethyl (2S,3R,4S)-4-benzoyl-3-phenyl-2-(phenylcarbamoyl)azetidine-1,2-dicarboxylate

diethyl (2S,3R,4S)-4-benzoyl-3-phenyl-2-(phenylcarbamoyl)azetidine-1,2-dicarboxylate (PubChem CID 71698005) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is diethyl (2S,3R,4S)-4-benzoyl-3-phenyl-2-(phenylcarbamoyl)azetidine-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,3R,4S)-4-benzoyl-3-phenyl-2-(phenylcarbamoyl)azetidine-1,2-dicarboxylate
PubChem CID71698005
Molecular FormulaC29H28N2O6
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Namediethyl (2S,3R,4S)-4-benzoyl-3-phenyl-2-(phenylcarbamoyl)azetidine-1,2-dicarboxylate
SMILESCCOC(=O)N1[C@H](C(=O)c2ccccc2)[C@@H](c2ccccc2)[C@]1(C(=O)Nc1ccccc1)C(=O)OCC
InChIInChI=1S/C29H28N2O6/c1-3-36-27(34)29(26(33)30-22-18-12-7-13-19-22)23(20-14-8-5-9-15-20)24(31(29)28(35)37-4-2)25(32)21-16-10-6-11-17-21/h5-19,23-24H,3-4H2,1-2H3,(H,30,33)/t23-,24+,29+/m1/s1
InChIKeyOPPDKKNHTPWYFX-UQARTHHBSA-N
XLogP4.43
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.43
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 2,2-dimethyl-1-(phenylcarbamoyl)cyclopropane-1-carboxylate
CID 11529043
trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 101491951
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
diethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate
CID 658963
ethyl (E)-3-anilino-2,3-diphenylprop-2-enoate
CID 101468495
diethyl 1-acetyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
CID 10019591
diethyl (3S)-3-benzoyl-1-(4-methylphenyl)-5-oxopyrrolidine-2,2-dicarboxylate
CID 162905315
ethyl 3-anilino-3-oxopropanoate
CID 3016808
diethyl (2R,5S)-2-(4-chlorophenyl)-3-methylsulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522763
ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 102569168
2-(ethoxyamino)-N-phenylacetamide
CID 60702684
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 124747489

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3R,4S)-4-benzoyl-3-phenyl-2-(phenylcarbamoyl)azetidine-1,2-dicarboxylate?
The IUPAC name of diethyl (2S,3R,4S)-4-benzoyl-3-phenyl-2-(phenylcarbamoyl)azetidine-1,2-dicarboxylate (CID 71698005) is diethyl (2S,3R,4S)-4-benzoyl-3-phenyl-2-(phenylcarbamoyl)azetidine-1,2-dicarboxylate.
What is the SMILES notation for diethyl (2S,3R,4S)-4-benzoyl-3-phenyl-2-(phenylcarbamoyl)azetidine-1,2-dicarboxylate?
The canonical SMILES for diethyl (2S,3R,4S)-4-benzoyl-3-phenyl-2-(phenylcarbamoyl)azetidine-1,2-dicarboxylate is CCOC(=O)N1[C@H](C(=O)c2ccccc2)[C@@H](c2ccccc2)[C@]1(C(=O)Nc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (2S,3R,4S)-4-benzoyl-3-phenyl-2-(phenylcarbamoyl)azetidine-1,2-dicarboxylate?
The InChIKey is OPPDKKNHTPWYFX-UQARTHHBSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-3-36-27(34)29(26(33)30-22-18-12-7-13-19-22)23(20-14-8-5-9-15-20)24(31(29)28(35)37-4-2)25(32)21-16-10-6-11-17-21/h5-19,23-24H,3-4H2,1-2H3,(H,30,33)/t23-,24+,29+/m1/s1.
What are the key properties of diethyl (2S,3R,4S)-4-benzoyl-3-phenyl-2-(phenylcarbamoyl)azetidine-1,2-dicarboxylate?
diethyl (2S,3R,4S)-4-benzoyl-3-phenyl-2-(phenylcarbamoyl)azetidine-1,2-dicarboxylate has a molecular weight of 500.55 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3R,4S)-4-benzoyl-3-phenyl-2-(phenylcarbamoyl)azetidine-1,2-dicarboxylate is sourced from PubChem (CID 71698005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).