methyl 2-[[1-(2,6-dimethylphenyl)-6-oxopiperidin-3-yl]methyl]benzoate

C22H25NO3 — CID 23022220

IUPACmethyl 2-[[1-(2,6-dimethylphenyl)-6-oxopiperidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CC1CCC(=O)N(c2c(C)cccc2C)C1
InChIInChI=1S/C22H25NO3/c1-15-7-6-8-16(2)21(15)23-14-17(11-12-20(23)24)13-18-9-4-5-10-19(18)22(25)26-3/h4-10,17H,11-14H2,1-3H3
InChIKeyFPZJBXRKWMJILE-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.08
Rot. Bonds4

About methyl 2-[[1-(2,6-dimethylphenyl)-6-oxopiperidin-3-yl]methyl]benzoate

methyl 2-[[1-(2,6-dimethylphenyl)-6-oxopiperidin-3-yl]methyl]benzoate (PubChem CID 23022220) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is methyl 2-[[1-(2,6-dimethylphenyl)-6-oxopiperidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(2,6-dimethylphenyl)-6-oxopiperidin-3-yl]methyl]benzoate
PubChem CID23022220
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Namemethyl 2-[[1-(2,6-dimethylphenyl)-6-oxopiperidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CC1CCC(=O)N(c2c(C)cccc2C)C1
InChIInChI=1S/C22H25NO3/c1-15-7-6-8-16(2)21(15)23-14-17(11-12-20(23)24)13-18-9-4-5-10-19(18)22(25)26-3/h4-10,17H,11-14H2,1-3H3
InChIKeyFPZJBXRKWMJILE-UHFFFAOYSA-N
XLogP4.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[[1-(2,6-dimethylphenyl)-6-oxopiperidin-3-yl]methyl]benzoate 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

5-[(2,4-difluorophenyl)methyl]-1-(2,6-dimethylphenyl)piperidin-2-one
CID 10172049
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129
methyl 2-[(1-butylsulfonylpyrrolidin-3-yl)methyl]benzoate
CID 166614035
methyl 2-[(2-amino-3-methylphenyl)sulfanylmethyl]benzoate
CID 82975620
methyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670076
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate
CID 168659522
methyl 3-[(4-hydroxy-4-methylcyclohexyl)methyl]-2-methylbenzoate
CID 158108660
ethyl 2-[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113186501
methyl 2-hydroxy-3-(piperidin-4-ylmethyl)benzoate
CID 118948751
5-benzyl-1-(2,6-dichlorophenyl)piperidin-2-one
CID 10308723
5-benzyl-1-(2,6-difluorophenyl)piperidin-2-one
CID 10236516
4-chloro-1-[2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-2-one
CID 168688327

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2,6-dimethylphenyl)-6-oxopiperidin-3-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[1-(2,6-dimethylphenyl)-6-oxopiperidin-3-yl]methyl]benzoate (CID 23022220) is methyl 2-[[1-(2,6-dimethylphenyl)-6-oxopiperidin-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[1-(2,6-dimethylphenyl)-6-oxopiperidin-3-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[1-(2,6-dimethylphenyl)-6-oxopiperidin-3-yl]methyl]benzoate is COC(=O)c1ccccc1CC1CCC(=O)N(c2c(C)cccc2C)C1.
What is the InChIKey of methyl 2-[[1-(2,6-dimethylphenyl)-6-oxopiperidin-3-yl]methyl]benzoate?
The InChIKey is FPZJBXRKWMJILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-15-7-6-8-16(2)21(15)23-14-17(11-12-20(23)24)13-18-9-4-5-10-19(18)22(25)26-3/h4-10,17H,11-14H2,1-3H3.
What are the key properties of methyl 2-[[1-(2,6-dimethylphenyl)-6-oxopiperidin-3-yl]methyl]benzoate?
methyl 2-[[1-(2,6-dimethylphenyl)-6-oxopiperidin-3-yl]methyl]benzoate has a molecular weight of 351.45 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2,6-dimethylphenyl)-6-oxopiperidin-3-yl]methyl]benzoate is sourced from PubChem (CID 23022220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).