(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

C12H11Cl2NO3 — CID 3042475

IUPAC(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C12H11Cl2NO3/c13-8-2-1-3-9(14)7(8)6-15-10(12(17)18)4-5-11(15)16/h1-3,10H,4-6H2,(H,17,18)/t10-/m0/s1
InChIKeyNJLBTUDXOZVTNR-JTQLQIEISA-N
MW288.13 g/mol
LogP2.57
Rot. Bonds3

About (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 3042475) has the molecular formula C12H11Cl2NO3 and a molecular weight of 288.13 g/mol. Its IUPAC name is (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID3042475
Molecular FormulaC12H11Cl2NO3
Molecular Weight288.13 g/mol
Exact Mass287.01
IUPAC Name(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C12H11Cl2NO3/c13-8-2-1-3-9(14)7(8)6-15-10(12(17)18)4-5-11(15)16/h1-3,10H,4-6H2,(H,17,18)/t10-/m0/s1
InChIKeyNJLBTUDXOZVTNR-JTQLQIEISA-N
XLogP2.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (CID 3042475) is (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCC(=O)N1Cc1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is NJLBTUDXOZVTNR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11Cl2NO3/c13-8-2-1-3-9(14)7(8)6-15-10(12(17)18)4-5-11(15)16/h1-3,10H,4-6H2,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 288.13 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3042475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).