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

C32H31NO6 — CID 53387142

IUPAC4-O,4-O'-diethyl 2-O-methyl (2R,5R)-3-(2,2-diphenylethenylidene)-5-phenylpyrrolidine-2,4,4-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(=C=C(c2ccccc2)c2ccccc2)[C@H](C(=O)OC)N[C@@H]1c1ccccc1
InChIInChI=1S/C32H31NO6/c1-4-38-30(35)32(31(36)39-5-2)26(27(29(34)37-3)33-28(32)24-19-13-8-14-20-24)21-25(22-15-9-6-10-16-22)23-17-11-7-12-18-23/h6-20,27-28,33H,4-5H2,1-3H3/t27-,28-/m1/s1
InChIKeyXKOZYNNSHJWAOX-VSGBNLITSA-N
MW525.60 g/mol
LogP4.64
Rot. Bonds8

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

4-O,4-O'-diethyl 2-O-methyl (2R,5R)-3-(2,2-diphenylethenylidene)-5-phenylpyrrolidine-2,4,4-tricarboxylate (PubChem CID 53387142) has the molecular formula C32H31NO6 and a molecular weight of 525.60 g/mol. Its IUPAC name is 4-O,4-O'-diethyl 2-O-methyl (2R,5R)-3-(2,2-diphenylethenylidene)-5-phenylpyrrolidine-2,4,4-tricarboxylate.

Molecular Properties

Compound Name4-O,4-O'-diethyl 2-O-methyl (2R,5R)-3-(2,2-diphenylethenylidene)-5-phenylpyrrolidine-2,4,4-tricarboxylate
PubChem CID53387142
Molecular FormulaC32H31NO6
Molecular Weight525.60 g/mol
Exact Mass525.22
IUPAC Name4-O,4-O'-diethyl 2-O-methyl (2R,5R)-3-(2,2-diphenylethenylidene)-5-phenylpyrrolidine-2,4,4-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(=C=C(c2ccccc2)c2ccccc2)[C@H](C(=O)OC)N[C@@H]1c1ccccc1
InChIInChI=1S/C32H31NO6/c1-4-38-30(35)32(31(36)39-5-2)26(27(29(34)37-3)33-28(32)24-19-13-8-14-20-24)21-25(22-15-9-6-10-16-22)23-17-11-7-12-18-23/h6-20,27-28,33H,4-5H2,1-3H3/t27-,28-/m1/s1
InChIKeyXKOZYNNSHJWAOX-VSGBNLITSA-N
XLogP4.64
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 54.64
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'}

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Related Compounds

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
4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate
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Frequently Asked Questions

What is the IUPAC name of 4-O,4-O'-diethyl 2-O-methyl (2R,5R)-3-(2,2-diphenylethenylidene)-5-phenylpyrrolidine-2,4,4-tricarboxylate?
The IUPAC name of 4-O,4-O'-diethyl 2-O-methyl (2R,5R)-3-(2,2-diphenylethenylidene)-5-phenylpyrrolidine-2,4,4-tricarboxylate (CID 53387142) is 4-O,4-O'-diethyl 2-O-methyl (2R,5R)-3-(2,2-diphenylethenylidene)-5-phenylpyrrolidine-2,4,4-tricarboxylate.
What is the SMILES notation for 4-O,4-O'-diethyl 2-O-methyl (2R,5R)-3-(2,2-diphenylethenylidene)-5-phenylpyrrolidine-2,4,4-tricarboxylate?
The canonical SMILES for 4-O,4-O'-diethyl 2-O-methyl (2R,5R)-3-(2,2-diphenylethenylidene)-5-phenylpyrrolidine-2,4,4-tricarboxylate is CCOC(=O)C1(C(=O)OCC)C(=C=C(c2ccccc2)c2ccccc2)[C@H](C(=O)OC)N[C@@H]1c1ccccc1.
What is the InChIKey of 4-O,4-O'-diethyl 2-O-methyl (2R,5R)-3-(2,2-diphenylethenylidene)-5-phenylpyrrolidine-2,4,4-tricarboxylate?
The InChIKey is XKOZYNNSHJWAOX-VSGBNLITSA-N. The full InChI is InChI=1S/C32H31NO6/c1-4-38-30(35)32(31(36)39-5-2)26(27(29(34)37-3)33-28(32)24-19-13-8-14-20-24)21-25(22-15-9-6-10-16-22)23-17-11-7-12-18-23/h6-20,27-28,33H,4-5H2,1-3H3/t27-,28-/m1/s1.
What are the key properties of 4-O,4-O'-diethyl 2-O-methyl (2R,5R)-3-(2,2-diphenylethenylidene)-5-phenylpyrrolidine-2,4,4-tricarboxylate?
4-O,4-O'-diethyl 2-O-methyl (2R,5R)-3-(2,2-diphenylethenylidene)-5-phenylpyrrolidine-2,4,4-tricarboxylate has a molecular weight of 525.60 g/mol, XLogP of 4.64, 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)-3-(2,2-diphenylethenylidene)-5-phenylpyrrolidine-2,4,4-tricarboxylate is sourced from PubChem (CID 53387142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).