methyl 1-(3-bromobenzoyl)-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate

C27H25BrN2O4 — CID 23884506

IUPACmethyl 1-(3-bromobenzoyl)-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate
SMILESCNC(=O)C1C(c2ccccc2)C(C(=O)OC)C(c2ccccc2)N1C(=O)c1cccc(Br)c1
InChIInChI=1S/C27H25BrN2O4/c1-29-25(31)24-21(17-10-5-3-6-11-17)22(27(33)34-2)23(18-12-7-4-8-13-18)30(24)26(32)19-14-9-15-20(28)16-19/h3-16,21-24H,1-2H3,(H,29,31)
InChIKeyKWELEJARWSVYGG-UHFFFAOYSA-N
MW521.41 g/mol
LogP4.33
Rot. Bonds5

About methyl 1-(3-bromobenzoyl)-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate

methyl 1-(3-bromobenzoyl)-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate (PubChem CID 23884506) has the molecular formula C27H25BrN2O4 and a molecular weight of 521.41 g/mol. Its IUPAC name is methyl 1-(3-bromobenzoyl)-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromobenzoyl)-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate
PubChem CID23884506
Molecular FormulaC27H25BrN2O4
Molecular Weight521.41 g/mol
Exact Mass520.10
IUPAC Namemethyl 1-(3-bromobenzoyl)-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate
SMILESCNC(=O)C1C(c2ccccc2)C(C(=O)OC)C(c2ccccc2)N1C(=O)c1cccc(Br)c1
InChIInChI=1S/C27H25BrN2O4/c1-29-25(31)24-21(17-10-5-3-6-11-17)22(27(33)34-2)23(18-12-7-4-8-13-18)30(24)26(32)19-14-9-15-20(28)16-19/h3-16,21-24H,1-2H3,(H,29,31)
InChIKeyKWELEJARWSVYGG-UHFFFAOYSA-N
XLogP4.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromobenzoyl)-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3-bromobenzoyl)-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate (CID 23884506) is methyl 1-(3-bromobenzoyl)-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-bromobenzoyl)-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3-bromobenzoyl)-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate is CNC(=O)C1C(c2ccccc2)C(C(=O)OC)C(c2ccccc2)N1C(=O)c1cccc(Br)c1.
What is the InChIKey of methyl 1-(3-bromobenzoyl)-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate?
The InChIKey is KWELEJARWSVYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O4/c1-29-25(31)24-21(17-10-5-3-6-11-17)22(27(33)34-2)23(18-12-7-4-8-13-18)30(24)26(32)19-14-9-15-20(28)16-19/h3-16,21-24H,1-2H3,(H,29,31).
What are the key properties of methyl 1-(3-bromobenzoyl)-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate?
methyl 1-(3-bromobenzoyl)-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate has a molecular weight of 521.41 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromobenzoyl)-5-(methylcarbamoyl)-2,4-diphenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 23884506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).