methyl 1-(3,5-dichlorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylate

C13H13Cl2NO3 — CID 166541715

IUPACmethyl 1-(3,5-dichlorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1(C)CC(=O)N(c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C13H13Cl2NO3/c1-13(12(18)19-2)6-11(17)16(7-13)10-4-8(14)3-9(15)5-10/h3-5H,6-7H2,1-2H3
InChIKeySNOOEOMPXDCACV-UHFFFAOYSA-N
MW302.16 g/mol
LogP2.91
Rot. Bonds2

About methyl 1-(3,5-dichlorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylate

methyl 1-(3,5-dichlorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 166541715) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is methyl 1-(3,5-dichlorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,5-dichlorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylate
PubChem CID166541715
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Namemethyl 1-(3,5-dichlorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1(C)CC(=O)N(c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C13H13Cl2NO3/c1-13(12(18)19-2)6-11(17)16(7-13)10-4-8(14)3-9(15)5-10/h3-5H,6-7H2,1-2H3
InChIKeySNOOEOMPXDCACV-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,5-dichlorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3,5-dichlorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylate (CID 166541715) is methyl 1-(3,5-dichlorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3,5-dichlorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3,5-dichlorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylate is COC(=O)C1(C)CC(=O)N(c2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of methyl 1-(3,5-dichlorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is SNOOEOMPXDCACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-13(12(18)19-2)6-11(17)16(7-13)10-4-8(14)3-9(15)5-10/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 1-(3,5-dichlorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylate?
methyl 1-(3,5-dichlorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 302.16 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,5-dichlorophenyl)-3-methyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 166541715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).