3-[1-(2-bromophenyl)-2-oxo-2-phenylethyl]-1-methyl-4-oxopiperidine-3-carboxylic acid

C21H20BrNO4 — CID 67853619

IUPAC3-[1-(2-bromophenyl)-2-oxo-2-phenylethyl]-1-methyl-4-oxopiperidine-3-carboxylic acid
SMILESCN1CCC(=O)C(C(=O)O)(C(C(=O)c2ccccc2)c2ccccc2Br)C1
InChIInChI=1S/C21H20BrNO4/c1-23-12-11-17(24)21(13-23,20(26)27)18(15-9-5-6-10-16(15)22)19(25)14-7-3-2-4-8-14/h2-10,18H,11-13H2,1H3,(H,26,27)
InChIKeySTJCTJSIAPJTRG-UHFFFAOYSA-N
MW430.30 g/mol
LogP3.39
Rot. Bonds5

About 3-[1-(2-bromophenyl)-2-oxo-2-phenylethyl]-1-methyl-4-oxopiperidine-3-carboxylic acid

3-[1-(2-bromophenyl)-2-oxo-2-phenylethyl]-1-methyl-4-oxopiperidine-3-carboxylic acid (PubChem CID 67853619) has the molecular formula C21H20BrNO4 and a molecular weight of 430.30 g/mol. Its IUPAC name is 3-[1-(2-bromophenyl)-2-oxo-2-phenylethyl]-1-methyl-4-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[1-(2-bromophenyl)-2-oxo-2-phenylethyl]-1-methyl-4-oxopiperidine-3-carboxylic acid
PubChem CID67853619
Molecular FormulaC21H20BrNO4
Molecular Weight430.30 g/mol
Exact Mass429.06
IUPAC Name3-[1-(2-bromophenyl)-2-oxo-2-phenylethyl]-1-methyl-4-oxopiperidine-3-carboxylic acid
SMILESCN1CCC(=O)C(C(=O)O)(C(C(=O)c2ccccc2)c2ccccc2Br)C1
InChIInChI=1S/C21H20BrNO4/c1-23-12-11-17(24)21(13-23,20(26)27)18(15-9-5-6-10-16(15)22)19(25)14-7-3-2-4-8-14/h2-10,18H,11-13H2,1H3,(H,26,27)
InChIKeySTJCTJSIAPJTRG-UHFFFAOYSA-N
XLogP3.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bromophenyl)-2-oxo-2-phenylethyl]-1-methyl-4-oxopiperidine-3-carboxylic acid?
The IUPAC name of 3-[1-(2-bromophenyl)-2-oxo-2-phenylethyl]-1-methyl-4-oxopiperidine-3-carboxylic acid (CID 67853619) is 3-[1-(2-bromophenyl)-2-oxo-2-phenylethyl]-1-methyl-4-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for 3-[1-(2-bromophenyl)-2-oxo-2-phenylethyl]-1-methyl-4-oxopiperidine-3-carboxylic acid?
The canonical SMILES for 3-[1-(2-bromophenyl)-2-oxo-2-phenylethyl]-1-methyl-4-oxopiperidine-3-carboxylic acid is CN1CCC(=O)C(C(=O)O)(C(C(=O)c2ccccc2)c2ccccc2Br)C1.
What is the InChIKey of 3-[1-(2-bromophenyl)-2-oxo-2-phenylethyl]-1-methyl-4-oxopiperidine-3-carboxylic acid?
The InChIKey is STJCTJSIAPJTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO4/c1-23-12-11-17(24)21(13-23,20(26)27)18(15-9-5-6-10-16(15)22)19(25)14-7-3-2-4-8-14/h2-10,18H,11-13H2,1H3,(H,26,27).
What are the key properties of 3-[1-(2-bromophenyl)-2-oxo-2-phenylethyl]-1-methyl-4-oxopiperidine-3-carboxylic acid?
3-[1-(2-bromophenyl)-2-oxo-2-phenylethyl]-1-methyl-4-oxopiperidine-3-carboxylic acid has a molecular weight of 430.30 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bromophenyl)-2-oxo-2-phenylethyl]-1-methyl-4-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 67853619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).