1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid

C14H15Cl2NO4 — CID 43172327

IUPAC1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C14H15Cl2NO4/c1-21-10-6-12(14(19)20)17(7-10)13(18)4-8-2-3-9(15)5-11(8)16/h2-3,5,10,12H,4,6-7H2,1H3,(H,19,20)
InChIKeyVHXUFKDATXUSRK-UHFFFAOYSA-N
MW332.18 g/mol
LogP2.24
Rot. Bonds4

About 1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid

1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 43172327) has the molecular formula C14H15Cl2NO4 and a molecular weight of 332.18 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID43172327
Molecular FormulaC14H15Cl2NO4
Molecular Weight332.18 g/mol
Exact Mass331.04
IUPAC Name1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C14H15Cl2NO4/c1-21-10-6-12(14(19)20)17(7-10)13(18)4-8-2-3-9(15)5-11(8)16/h2-3,5,10,12H,4,6-7H2,1H3,(H,19,20)
InChIKeyVHXUFKDATXUSRK-UHFFFAOYSA-N
XLogP2.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid (CID 43172327) is 1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)Cc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is VHXUFKDATXUSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO4/c1-21-10-6-12(14(19)20)17(7-10)13(18)4-8-2-3-9(15)5-11(8)16/h2-3,5,10,12H,4,6-7H2,1H3,(H,19,20).
What are the key properties of 1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 332.18 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43172327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).