methyl 4-(2,6-dichlorophenyl)-3-methyl-2-oxopyrrolidine-3-carboxylate

C13H13Cl2NO3 — CID 22759450

IUPACmethyl 4-(2,6-dichlorophenyl)-3-methyl-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1(C)C(=O)NCC1c1c(Cl)cccc1Cl
InChIInChI=1S/C13H13Cl2NO3/c1-13(12(18)19-2)7(6-16-11(13)17)10-8(14)4-3-5-9(10)15/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyAGSKPPFTHJVQIX-UHFFFAOYSA-N
MW302.16 g/mol
LogP2.39
Rot. Bonds2

About methyl 4-(2,6-dichlorophenyl)-3-methyl-2-oxopyrrolidine-3-carboxylate

methyl 4-(2,6-dichlorophenyl)-3-methyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 22759450) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is methyl 4-(2,6-dichlorophenyl)-3-methyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,6-dichlorophenyl)-3-methyl-2-oxopyrrolidine-3-carboxylate
PubChem CID22759450
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Namemethyl 4-(2,6-dichlorophenyl)-3-methyl-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1(C)C(=O)NCC1c1c(Cl)cccc1Cl
InChIInChI=1S/C13H13Cl2NO3/c1-13(12(18)19-2)7(6-16-11(13)17)10-8(14)4-3-5-9(10)15/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyAGSKPPFTHJVQIX-UHFFFAOYSA-N
XLogP2.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 313653
Methyl 2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 658845
methyl (4S)-3-but-2-ynyl-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 9548472
Methyl 3-(3-chlorophenyl)pyrrolidine-3-carboxylate hydrochloride
CID 138991359
Methyl 3-(2-chlorophenyl)pyrrolidine-3-carboxylate hydrochloride
CID 138991510
rac-methyl (3R,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate hydrochloride
CID 145905499
rac-methyl (3R,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate
CID 129494082
Methyl 4-(4-methylphenyl)-2-oxopyrrolidine-3-carboxylate
CID 2841204
methyl (2S,3R)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate
CID 6485996
ethyl (4R)-4-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxylate
CID 11173193
ethyl (3S,4R)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 40476238
Ethyl 4-(3-chloro-4-fluorophenyl)-2-oxopyrrolidine-3-carboxylate
CID 118144214

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,6-dichlorophenyl)-3-methyl-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 4-(2,6-dichlorophenyl)-3-methyl-2-oxopyrrolidine-3-carboxylate (CID 22759450) is methyl 4-(2,6-dichlorophenyl)-3-methyl-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 4-(2,6-dichlorophenyl)-3-methyl-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 4-(2,6-dichlorophenyl)-3-methyl-2-oxopyrrolidine-3-carboxylate is COC(=O)C1(C)C(=O)NCC1c1c(Cl)cccc1Cl.
What is the InChIKey of methyl 4-(2,6-dichlorophenyl)-3-methyl-2-oxopyrrolidine-3-carboxylate?
The InChIKey is AGSKPPFTHJVQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-13(12(18)19-2)7(6-16-11(13)17)10-8(14)4-3-5-9(10)15/h3-5,7H,6H2,1-2H3,(H,16,17).
What are the key properties of methyl 4-(2,6-dichlorophenyl)-3-methyl-2-oxopyrrolidine-3-carboxylate?
methyl 4-(2,6-dichlorophenyl)-3-methyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 302.16 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,6-dichlorophenyl)-3-methyl-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 22759450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).