diethyl (3R,4S)-1,4-dibenzoyl-3-(4-chlorophenyl)azetidine-2,2-dicarboxylate

C29H26ClNO6 — CID 46845581

IUPACdiethyl (3R,4S)-1,4-dibenzoyl-3-(4-chlorophenyl)azetidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccccc2)N1C(=O)c1ccccc1
InChIInChI=1S/C29H26ClNO6/c1-3-36-27(34)29(28(35)37-4-2)23(19-15-17-22(30)18-16-19)24(25(32)20-11-7-5-8-12-20)31(29)26(33)21-13-9-6-10-14-21/h5-18,23-24H,3-4H2,1-2H3/t23-,24+/m1/s1
InChIKeyZOXVQHHAFVJCHS-RPWUZVMVSA-N
MW519.98 g/mol
LogP4.70
Rot. Bonds8

About diethyl (3R,4S)-1,4-dibenzoyl-3-(4-chlorophenyl)azetidine-2,2-dicarboxylate

diethyl (3R,4S)-1,4-dibenzoyl-3-(4-chlorophenyl)azetidine-2,2-dicarboxylate (PubChem CID 46845581) has the molecular formula C29H26ClNO6 and a molecular weight of 519.98 g/mol. Its IUPAC name is diethyl (3R,4S)-1,4-dibenzoyl-3-(4-chlorophenyl)azetidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4S)-1,4-dibenzoyl-3-(4-chlorophenyl)azetidine-2,2-dicarboxylate
PubChem CID46845581
Molecular FormulaC29H26ClNO6
Molecular Weight519.98 g/mol
Exact Mass519.14
IUPAC Namediethyl (3R,4S)-1,4-dibenzoyl-3-(4-chlorophenyl)azetidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccccc2)N1C(=O)c1ccccc1
InChIInChI=1S/C29H26ClNO6/c1-3-36-27(34)29(28(35)37-4-2)23(19-15-17-22(30)18-16-19)24(25(32)20-11-7-5-8-12-20)31(29)26(33)21-13-9-6-10-14-21/h5-18,23-24H,3-4H2,1-2H3/t23-,24+/m1/s1
InChIKeyZOXVQHHAFVJCHS-RPWUZVMVSA-N
XLogP4.70
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.98
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-benzamido-2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 46845580
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)-1,4-dibenzoyl-3-(4-methoxycarbonylphenyl)azetidine-2,2-dicarboxylate
CID 101515485
diethyl (3R,4S)-1,4-dibenzoyl-3-(4-bromophenyl)azetidine-2,2-dicarboxylate
CID 101515486
diethyl (3R,4S)-1,4-dibenzoyl-3-(3-chlorophenyl)azetidine-2,2-dicarboxylate
CID 101515487
diethyl (3R,4S)-1,4-dibenzoyl-3-(2-chlorophenyl)azetidine-2,2-dicarboxylate
CID 101515488
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 2-benzamido-2-[1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 135063988
Diethyl 2-benzamido-2-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 135063989
methyl (1R,6S,7R,9S)-5,8-dibenzoyl-9-(4-chlorophenyl)-8-azabicyclo[4.3.1]deca-2,4-diene-7-carboxylate
CID 168304669

Frequently Asked Questions

What is the IUPAC name of diethyl (3R,4S)-1,4-dibenzoyl-3-(4-chlorophenyl)azetidine-2,2-dicarboxylate?
The IUPAC name of diethyl (3R,4S)-1,4-dibenzoyl-3-(4-chlorophenyl)azetidine-2,2-dicarboxylate (CID 46845581) is diethyl (3R,4S)-1,4-dibenzoyl-3-(4-chlorophenyl)azetidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3R,4S)-1,4-dibenzoyl-3-(4-chlorophenyl)azetidine-2,2-dicarboxylate?
The canonical SMILES for diethyl (3R,4S)-1,4-dibenzoyl-3-(4-chlorophenyl)azetidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccccc2)N1C(=O)c1ccccc1.
What is the InChIKey of diethyl (3R,4S)-1,4-dibenzoyl-3-(4-chlorophenyl)azetidine-2,2-dicarboxylate?
The InChIKey is ZOXVQHHAFVJCHS-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H26ClNO6/c1-3-36-27(34)29(28(35)37-4-2)23(19-15-17-22(30)18-16-19)24(25(32)20-11-7-5-8-12-20)31(29)26(33)21-13-9-6-10-14-21/h5-18,23-24H,3-4H2,1-2H3/t23-,24+/m1/s1.
What are the key properties of diethyl (3R,4S)-1,4-dibenzoyl-3-(4-chlorophenyl)azetidine-2,2-dicarboxylate?
diethyl (3R,4S)-1,4-dibenzoyl-3-(4-chlorophenyl)azetidine-2,2-dicarboxylate has a molecular weight of 519.98 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,4S)-1,4-dibenzoyl-3-(4-chlorophenyl)azetidine-2,2-dicarboxylate is sourced from PubChem (CID 46845581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).