4-O,4-O'-diethyl 2-O-methyl (2R,5R)-5-(4-bromophenyl)-3-(2,2-diphenylethenylidene)-2-methylpyrrolidine-2,4,4-tricarboxylate

C33H32BrNO6 — CID 53387469

IUPAC4-O,4-O'-diethyl 2-O-methyl (2R,5R)-5-(4-bromophenyl)-3-(2,2-diphenylethenylidene)-2-methylpyrrolidine-2,4,4-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(=C=C(c2ccccc2)c2ccccc2)[C@](C)(C(=O)OC)N[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C33H32BrNO6/c1-5-40-30(37)33(31(38)41-6-2)27(21-26(22-13-9-7-10-14-22)23-15-11-8-12-16-23)32(3,29(36)39-4)35-28(33)24-17-19-25(34)20-18-24/h7-20,28,35H,5-6H2,1-4H3/t28-,32-/m1/s1
InChIKeyOTBDKGWYZMAIPQ-AKGWNBJDSA-N
MW618.52 g/mol
LogP5.79
Rot. Bonds8

About 4-O,4-O'-diethyl 2-O-methyl (2R,5R)-5-(4-bromophenyl)-3-(2,2-diphenylethenylidene)-2-methylpyrrolidine-2,4,4-tricarboxylate

4-O,4-O'-diethyl 2-O-methyl (2R,5R)-5-(4-bromophenyl)-3-(2,2-diphenylethenylidene)-2-methylpyrrolidine-2,4,4-tricarboxylate (PubChem CID 53387469) has the molecular formula C33H32BrNO6 and a molecular weight of 618.52 g/mol. Its IUPAC name is 4-O,4-O'-diethyl 2-O-methyl (2R,5R)-5-(4-bromophenyl)-3-(2,2-diphenylethenylidene)-2-methylpyrrolidine-2,4,4-tricarboxylate.

Molecular Properties

Compound Name4-O,4-O'-diethyl 2-O-methyl (2R,5R)-5-(4-bromophenyl)-3-(2,2-diphenylethenylidene)-2-methylpyrrolidine-2,4,4-tricarboxylate
PubChem CID53387469
Molecular FormulaC33H32BrNO6
Molecular Weight618.52 g/mol
Exact Mass617.14
IUPAC Name4-O,4-O'-diethyl 2-O-methyl (2R,5R)-5-(4-bromophenyl)-3-(2,2-diphenylethenylidene)-2-methylpyrrolidine-2,4,4-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(=C=C(c2ccccc2)c2ccccc2)[C@](C)(C(=O)OC)N[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C33H32BrNO6/c1-5-40-30(37)33(31(38)41-6-2)27(21-26(22-13-9-7-10-14-22)23-15-11-8-12-16-23)32(3,29(36)39-4)35-28(33)24-17-19-25(34)20-18-24/h7-20,28,35H,5-6H2,1-4H3/t28-,32-/m1/s1
InChIKeyOTBDKGWYZMAIPQ-AKGWNBJDSA-N
XLogP5.79
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.52
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-O,4-O'-diethyl 2-O-methyl (2R,5R)-5-(4-bromophenyl)-3-(2,2-diphenylethenylidene)-2-methylpyrrolidine-2,4,4-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O,4-O'-diethyl 2-O-methyl (2R,5R)-5-(4-bromophenyl)-3-(2,2-diphenylethenylidene)-2-methylpyrrolidine-2,4,4-tricarboxylate?
The IUPAC name of 4-O,4-O'-diethyl 2-O-methyl (2R,5R)-5-(4-bromophenyl)-3-(2,2-diphenylethenylidene)-2-methylpyrrolidine-2,4,4-tricarboxylate (CID 53387469) is 4-O,4-O'-diethyl 2-O-methyl (2R,5R)-5-(4-bromophenyl)-3-(2,2-diphenylethenylidene)-2-methylpyrrolidine-2,4,4-tricarboxylate.
What is the SMILES notation for 4-O,4-O'-diethyl 2-O-methyl (2R,5R)-5-(4-bromophenyl)-3-(2,2-diphenylethenylidene)-2-methylpyrrolidine-2,4,4-tricarboxylate?
The canonical SMILES for 4-O,4-O'-diethyl 2-O-methyl (2R,5R)-5-(4-bromophenyl)-3-(2,2-diphenylethenylidene)-2-methylpyrrolidine-2,4,4-tricarboxylate is CCOC(=O)C1(C(=O)OCC)C(=C=C(c2ccccc2)c2ccccc2)[C@](C)(C(=O)OC)N[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of 4-O,4-O'-diethyl 2-O-methyl (2R,5R)-5-(4-bromophenyl)-3-(2,2-diphenylethenylidene)-2-methylpyrrolidine-2,4,4-tricarboxylate?
The InChIKey is OTBDKGWYZMAIPQ-AKGWNBJDSA-N. The full InChI is InChI=1S/C33H32BrNO6/c1-5-40-30(37)33(31(38)41-6-2)27(21-26(22-13-9-7-10-14-22)23-15-11-8-12-16-23)32(3,29(36)39-4)35-28(33)24-17-19-25(34)20-18-24/h7-20,28,35H,5-6H2,1-4H3/t28-,32-/m1/s1.
What are the key properties of 4-O,4-O'-diethyl 2-O-methyl (2R,5R)-5-(4-bromophenyl)-3-(2,2-diphenylethenylidene)-2-methylpyrrolidine-2,4,4-tricarboxylate?
4-O,4-O'-diethyl 2-O-methyl (2R,5R)-5-(4-bromophenyl)-3-(2,2-diphenylethenylidene)-2-methylpyrrolidine-2,4,4-tricarboxylate has a molecular weight of 618.52 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O,4-O'-diethyl 2-O-methyl (2R,5R)-5-(4-bromophenyl)-3-(2,2-diphenylethenylidene)-2-methylpyrrolidine-2,4,4-tricarboxylate is sourced from PubChem (CID 53387469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).