methyl 1-(2,4-dichloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C13H13Cl2NO3 — CID 168693855

IUPACmethyl 1-(2,4-dichloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2c(C)cc(Cl)cc2Cl)C1
InChIInChI=1S/C13H13Cl2NO3/c1-7-3-9(14)5-10(15)12(7)16-6-8(4-11(16)17)13(18)19-2/h3,5,8H,4,6H2,1-2H3
InChIKeyBHMCWLNEONLXLO-UHFFFAOYSA-N
MW302.16 g/mol
LogP2.83
Rot. Bonds2

About methyl 1-(2,4-dichloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(2,4-dichloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168693855) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is methyl 1-(2,4-dichloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,4-dichloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168693855
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Namemethyl 1-(2,4-dichloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2c(C)cc(Cl)cc2Cl)C1
InChIInChI=1S/C13H13Cl2NO3/c1-7-3-9(14)5-10(15)12(7)16-6-8(4-11(16)17)13(18)19-2/h3,5,8H,4,6H2,1-2H3
InChIKeyBHMCWLNEONLXLO-UHFFFAOYSA-N
XLogP2.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(2-chloro-6-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693598
methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694777
1-(2-bromo-4-chloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696945
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
methyl 1-(2-amino-4,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694490
methyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693366
methyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694528
methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94068737
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
methyl 1-(2-chloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694855
methyl 1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693415
N-(2,4-dichlorophenyl)-5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 113186830

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,4-dichloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2,4-dichloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 168693855) is methyl 1-(2,4-dichloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2,4-dichloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2,4-dichloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2c(C)cc(Cl)cc2Cl)C1.
What is the InChIKey of methyl 1-(2,4-dichloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BHMCWLNEONLXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-7-3-9(14)5-10(15)12(7)16-6-8(4-11(16)17)13(18)19-2/h3,5,8H,4,6H2,1-2H3.
What are the key properties of methyl 1-(2,4-dichloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(2,4-dichloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 302.16 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,4-dichloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168693855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).