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

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Related Compounds

methyl 1-(2,6-dimethylphenyl)-3-(iodomethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 58218809
(3R,4S)-1-(2,6-dimethylphenyl)-4-methyl-3-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid
CID 70888200
methyl 2-(2,6-dimethylphenyl)-1,7-dioxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxylate
CID 58218850
(3S,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-4-methyl-5-oxopyrrolidine-3-carboxamide
CID 51034787
(3S)-4-[(R)-amino(hydroxy)methyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methylpyrrolidin-2-one
CID 163859774
methyl 1-(2,6-dimethylphenyl)-3-(1-hydroxyethyl)-5-oxopyrrolidine-3-carboxylate
CID 58218818
(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-3-[(3-methylmorpholin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 88954773
(3S,4S)-1-(2,6-dimethylphenyl)-3,4-dimethyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 58218852
1-(2,6-dimethylphenyl)-3-ethyl-5-oxopyrrolidine-3-carboxylic acid
CID 58218808
1-(2,6-dimethylphenyl)-3-hydroxypyrrolidin-2-one
CID 117014191
1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4739040
2-methylpropyl 1-(2,6-dimethylphenyl)-5-oxo-3-propylpyrrolidine-3-carboxylate
CID 123854954

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).