4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-phenylpyrrolidine-2-carboxylic acid

C28H27NO6 — CID 23932091

IUPAC4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-phenylpyrrolidine-2-carboxylic acid
SMILESCOCC(=O)N1C(C(=O)O)C(c2ccccc2)C(C(=O)c2ccccc2)C1c1ccc(OC)cc1
InChIInChI=1S/C28H27NO6/c1-34-17-22(30)29-25(19-13-15-21(35-2)16-14-19)24(27(31)20-11-7-4-8-12-20)23(26(29)28(32)33)18-9-5-3-6-10-18/h3-16,23-26H,17H2,1-2H3,(H,32,33)
InChIKeyZKSRDZPXNKHQDK-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.96
Rot. Bonds8

About 4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-phenylpyrrolidine-2-carboxylic acid

4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-phenylpyrrolidine-2-carboxylic acid (PubChem CID 23932091) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-phenylpyrrolidine-2-carboxylic acid
PubChem CID23932091
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Name4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-phenylpyrrolidine-2-carboxylic acid
SMILESCOCC(=O)N1C(C(=O)O)C(c2ccccc2)C(C(=O)c2ccccc2)C1c1ccc(OC)cc1
InChIInChI=1S/C28H27NO6/c1-34-17-22(30)29-25(19-13-15-21(35-2)16-14-19)24(27(31)20-11-7-4-8-12-20)23(26(29)28(32)33)18-9-5-3-6-10-18/h3-16,23-26H,17H2,1-2H3,(H,32,33)
InChIKeyZKSRDZPXNKHQDK-UHFFFAOYSA-N
XLogP3.96
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-phenylpyrrolidine-2-carboxylic acid (CID 23932091) is 4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-phenylpyrrolidine-2-carboxylic acid is COCC(=O)N1C(C(=O)O)C(c2ccccc2)C(C(=O)c2ccccc2)C1c1ccc(OC)cc1.
What is the InChIKey of 4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is ZKSRDZPXNKHQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6/c1-34-17-22(30)29-25(19-13-15-21(35-2)16-14-19)24(27(31)20-11-7-4-8-12-20)23(26(29)28(32)33)18-9-5-3-6-10-18/h3-16,23-26H,17H2,1-2H3,(H,32,33).
What are the key properties of 4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-phenylpyrrolidine-2-carboxylic acid?
4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 473.53 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23932091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).