1-benzyl-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid

C20H19F2NO4 — CID 134347537

IUPAC1-benzyl-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
SMILESCOc1cc(F)c(C2CC(=O)N(Cc3ccccc3)CC2C(=O)O)c(F)c1
InChIInChI=1S/C20H19F2NO4/c1-27-13-7-16(21)19(17(22)8-13)14-9-18(24)23(11-15(14)20(25)26)10-12-5-3-2-4-6-12/h2-8,14-15H,9-11H2,1H3,(H,25,26)
InChIKeyWCOWLOQWRNZQAI-UHFFFAOYSA-N
MW375.37 g/mol
LogP3.19
Rot. Bonds5

About 1-benzyl-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid

1-benzyl-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid (PubChem CID 134347537) has the molecular formula C20H19F2NO4 and a molecular weight of 375.37 g/mol. Its IUPAC name is 1-benzyl-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
PubChem CID134347537
Molecular FormulaC20H19F2NO4
Molecular Weight375.37 g/mol
Exact Mass375.13
IUPAC Name1-benzyl-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
SMILESCOc1cc(F)c(C2CC(=O)N(Cc3ccccc3)CC2C(=O)O)c(F)c1
InChIInChI=1S/C20H19F2NO4/c1-27-13-7-16(21)19(17(22)8-13)14-9-18(24)23(11-15(14)20(25)26)10-12-5-3-2-4-6-12/h2-8,14-15H,9-11H2,1H3,(H,25,26)
InChIKeyWCOWLOQWRNZQAI-UHFFFAOYSA-N
XLogP3.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-benzyl-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 134347577
(3R,4S)-1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 134347611
(3S,4R)-1-benzyl-4-(4-fluorophenyl)-6-oxopiperidine-3-carboxylic acid
CID 70033028
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690904
1-benzyl-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 18074627
(3S)-1-benzyl-N-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 34363990
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
(3R)-1-benzyl-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40602528
N-benzyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109695
(3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 93017903
(3S,4R)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344014

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid (CID 134347537) is 1-benzyl-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid is COc1cc(F)c(C2CC(=O)N(Cc3ccccc3)CC2C(=O)O)c(F)c1.
What is the InChIKey of 1-benzyl-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid?
The InChIKey is WCOWLOQWRNZQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO4/c1-27-13-7-16(21)19(17(22)8-13)14-9-18(24)23(11-15(14)20(25)26)10-12-5-3-2-4-6-12/h2-8,14-15H,9-11H2,1H3,(H,25,26).
What are the key properties of 1-benzyl-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid?
1-benzyl-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid has a molecular weight of 375.37 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 134347537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).