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

C16H20INO3 — CID 58218809

IUPACmethyl 1-(2,6-dimethylphenyl)-3-(iodomethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1(CI)CN(c2c(C)cccc2C)C(=O)C1C
InChIInChI=1S/C16H20INO3/c1-10-6-5-7-11(2)13(10)18-9-16(8-17,15(20)21-4)12(3)14(18)19/h5-7,12H,8-9H2,1-4H3
InChIKeyBBDJWJBHGUURCG-UHFFFAOYSA-N
MW401.24 g/mol
LogP2.88
Rot. Bonds3

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

methyl 1-(2,6-dimethylphenyl)-3-(iodomethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 58218809) has the molecular formula C16H20INO3 and a molecular weight of 401.24 g/mol. Its IUPAC name is methyl 1-(2,6-dimethylphenyl)-3-(iodomethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,6-dimethylphenyl)-3-(iodomethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate
PubChem CID58218809
Molecular FormulaC16H20INO3
Molecular Weight401.24 g/mol
Exact Mass401.05
IUPAC Namemethyl 1-(2,6-dimethylphenyl)-3-(iodomethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1(CI)CN(c2c(C)cccc2C)C(=O)C1C
InChIInChI=1S/C16H20INO3/c1-10-6-5-7-11(2)13(10)18-9-16(8-17,15(20)21-4)12(3)14(18)19/h5-7,12H,8-9H2,1-4H3
InChIKeyBBDJWJBHGUURCG-UHFFFAOYSA-N
XLogP2.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,6-dimethylphenyl)-3-(iodomethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2,6-dimethylphenyl)-3-(iodomethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate (CID 58218809) is methyl 1-(2,6-dimethylphenyl)-3-(iodomethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2,6-dimethylphenyl)-3-(iodomethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2,6-dimethylphenyl)-3-(iodomethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate is COC(=O)C1(CI)CN(c2c(C)cccc2C)C(=O)C1C.
What is the InChIKey of methyl 1-(2,6-dimethylphenyl)-3-(iodomethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BBDJWJBHGUURCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20INO3/c1-10-6-5-7-11(2)13(10)18-9-16(8-17,15(20)21-4)12(3)14(18)19/h5-7,12H,8-9H2,1-4H3.
What are the key properties of methyl 1-(2,6-dimethylphenyl)-3-(iodomethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate?
methyl 1-(2,6-dimethylphenyl)-3-(iodomethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 401.24 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,6-dimethylphenyl)-3-(iodomethyl)-4-methyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 58218809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).