2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxopiperidine-3-carboxylic acid

C22H24ClNO5 — CID 4161026

IUPAC2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxopiperidine-3-carboxylic acid
SMILESCOc1ccc(CCN2C(=O)CCC(C(=O)O)C2c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C22H24ClNO5/c1-28-18-9-3-14(13-19(18)29-2)11-12-24-20(25)10-8-17(22(26)27)21(24)15-4-6-16(23)7-5-15/h3-7,9,13,17,21H,8,10-12H2,1-2H3,(H,26,27)
InChIKeyUCMMELSTVMGLSK-UHFFFAOYSA-N
MW417.89 g/mol
LogP3.96
Rot. Bonds7

About 2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxopiperidine-3-carboxylic acid

2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxopiperidine-3-carboxylic acid (PubChem CID 4161026) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxopiperidine-3-carboxylic acid
PubChem CID4161026
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Name2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxopiperidine-3-carboxylic acid
SMILESCOc1ccc(CCN2C(=O)CCC(C(=O)O)C2c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C22H24ClNO5/c1-28-18-9-3-14(13-19(18)29-2)11-12-24-20(25)10-8-17(22(26)27)21(24)15-4-6-16(23)7-5-15/h3-7,9,13,17,21H,8,10-12H2,1-2H3,(H,26,27)
InChIKeyUCMMELSTVMGLSK-UHFFFAOYSA-N
XLogP3.96
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxopiperidine-3-carboxylic acid;2-ethoxyacetic acid
CID 70198215
1-butyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 46521607
2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 43860006
(2S,3R)-2-(4-cyanophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid
CID 95300167
(3R)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 34279695
(3S)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 34279688
(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid
CID 126658672
(2R,3R)-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxylic acid
CID 16765282
(2S)-2-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 7107838
(2S,3S)-1-benzyl-6-oxo-2-(4-propan-2-ylphenyl)piperidine-3-carboxylic acid
CID 40800623
(2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291524
(3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
CID 1119989

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxopiperidine-3-carboxylic acid (CID 4161026) is 2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxopiperidine-3-carboxylic acid is COc1ccc(CCN2C(=O)CCC(C(=O)O)C2c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxopiperidine-3-carboxylic acid?
The InChIKey is UCMMELSTVMGLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-28-18-9-3-14(13-19(18)29-2)11-12-24-20(25)10-8-17(22(26)27)21(24)15-4-6-16(23)7-5-15/h3-7,9,13,17,21H,8,10-12H2,1-2H3,(H,26,27).
What are the key properties of 2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxopiperidine-3-carboxylic acid?
2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxopiperidine-3-carboxylic acid has a molecular weight of 417.89 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 4161026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).