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

C13H13Cl2NO4 — CID 168693415

IUPACmethyl 1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cc(OC)c(Cl)cc2Cl)C1
InChIInChI=1S/C13H13Cl2NO4/c1-19-11-5-10(8(14)4-9(11)15)16-6-7(3-12(16)17)13(18)20-2/h4-5,7H,3,6H2,1-2H3
InChIKeyDBXFUZRJGIKPTM-UHFFFAOYSA-N
MW318.16 g/mol
LogP2.53
Rot. Bonds3

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

methyl 1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168693415) has the molecular formula C13H13Cl2NO4 and a molecular weight of 318.16 g/mol. Its IUPAC name is methyl 1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168693415
Molecular FormulaC13H13Cl2NO4
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Namemethyl 1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cc(OC)c(Cl)cc2Cl)C1
InChIInChI=1S/C13H13Cl2NO4/c1-19-11-5-10(8(14)4-9(11)15)16-6-7(3-12(16)17)13(18)20-2/h4-5,7H,3,6H2,1-2H3
InChIKeyDBXFUZRJGIKPTM-UHFFFAOYSA-N
XLogP2.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(4-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693419
ethyl (3R)-1-(4-chloro-2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075992
methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694430
methyl 1-(2-chloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694855
(3S)-1-(4-chloro-2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 94075985
methyl 1-(2-amino-4,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694490
methyl 1-(2-chloro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693481
methyl 1-(4,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693402
methyl (3R)-1-(5-amino-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075968
methyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693461
methyl 1-(5-fluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693467
1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711460

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 168693415) is methyl 1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cc(OC)c(Cl)cc2Cl)C1.
What is the InChIKey of methyl 1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is DBXFUZRJGIKPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO4/c1-19-11-5-10(8(14)4-9(11)15)16-6-7(3-12(16)17)13(18)20-2/h4-5,7H,3,6H2,1-2H3.
What are the key properties of methyl 1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 318.16 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168693415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).