methyl (2S)-1-(2,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxylate

C12H11Cl2NO3 — CID 42126947

IUPACmethyl (2S)-1-(2,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2NO3/c1-18-12(17)10-4-5-11(16)15(10)9-3-2-7(13)6-8(9)14/h2-3,6,10H,4-5H2,1H3/t10-/m0/s1
InChIKeyIWZOOOCJSVBNRN-JTQLQIEISA-N
MW288.13 g/mol
LogP2.66
Rot. Bonds2

About methyl (2S)-1-(2,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxylate

methyl (2S)-1-(2,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxylate (PubChem CID 42126947) has the molecular formula C12H11Cl2NO3 and a molecular weight of 288.13 g/mol. Its IUPAC name is methyl (2S)-1-(2,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(2,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxylate
PubChem CID42126947
Molecular FormulaC12H11Cl2NO3
Molecular Weight288.13 g/mol
Exact Mass287.01
IUPAC Namemethyl (2S)-1-(2,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2NO3/c1-18-12(17)10-4-5-11(16)15(10)9-3-2-7(13)6-8(9)14/h2-3,6,10H,4-5H2,1H3/t10-/m0/s1
InChIKeyIWZOOOCJSVBNRN-JTQLQIEISA-N
XLogP2.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(2,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(2,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxylate (CID 42126947) is methyl (2S)-1-(2,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(2,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(2,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCC(=O)N1c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl (2S)-1-(2,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is IWZOOOCJSVBNRN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11Cl2NO3/c1-18-12(17)10-4-5-11(16)15(10)9-3-2-7(13)6-8(9)14/h2-3,6,10H,4-5H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-1-(2,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxylate?
methyl (2S)-1-(2,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 288.13 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(2,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 42126947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).