methyl 1-(2,6-dimethylphenyl)-3-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate

C16H21NO4 — CID 58218772

IUPACmethyl 1-(2,6-dimethylphenyl)-3-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1(CO)CN(c2c(C)cccc2C)C(=O)C1C
InChIInChI=1S/C16H21NO4/c1-10-6-5-7-11(2)13(10)17-8-16(9-18,15(20)21-4)12(3)14(17)19/h5-7,12,18H,8-9H2,1-4H3
InChIKeyAFKXCSAVISATHM-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.44
Rot. Bonds3

About methyl 1-(2,6-dimethylphenyl)-3-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate

methyl 1-(2,6-dimethylphenyl)-3-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 58218772) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 1-(2,6-dimethylphenyl)-3-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,6-dimethylphenyl)-3-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate
PubChem CID58218772
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 1-(2,6-dimethylphenyl)-3-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1(CO)CN(c2c(C)cccc2C)C(=O)C1C
InChIInChI=1S/C16H21NO4/c1-10-6-5-7-11(2)13(10)17-8-16(9-18,15(20)21-4)12(3)14(17)19/h5-7,12,18H,8-9H2,1-4H3
InChIKeyAFKXCSAVISATHM-UHFFFAOYSA-N
XLogP1.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-(2,6-dimethylphenyl)-3-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,6-dimethylphenyl)-3-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2,6-dimethylphenyl)-3-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate (CID 58218772) is methyl 1-(2,6-dimethylphenyl)-3-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2,6-dimethylphenyl)-3-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2,6-dimethylphenyl)-3-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate is COC(=O)C1(CO)CN(c2c(C)cccc2C)C(=O)C1C.
What is the InChIKey of methyl 1-(2,6-dimethylphenyl)-3-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is AFKXCSAVISATHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10-6-5-7-11(2)13(10)17-8-16(9-18,15(20)21-4)12(3)14(17)19/h5-7,12,18H,8-9H2,1-4H3.
What are the key properties of methyl 1-(2,6-dimethylphenyl)-3-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate?
methyl 1-(2,6-dimethylphenyl)-3-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,6-dimethylphenyl)-3-(hydroxymethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 58218772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).