3-ethyl-1-(3,4,5-trichloropyridine-2-carbonyl)pyrrolidine-3-carboxylic acid

C13H13Cl3N2O3 — CID 63144719

IUPAC3-ethyl-1-(3,4,5-trichloropyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2ncc(Cl)c(Cl)c2Cl)C1
InChIInChI=1S/C13H13Cl3N2O3/c1-2-13(12(20)21)3-4-18(6-13)11(19)10-9(16)8(15)7(14)5-17-10/h5H,2-4,6H2,1H3,(H,20,21)
InChIKeyIZGMXABQVZMDTN-UHFFFAOYSA-N
MW351.62 g/mol
LogP3.37
Rot. Bonds3

About 3-ethyl-1-(3,4,5-trichloropyridine-2-carbonyl)pyrrolidine-3-carboxylic acid

3-ethyl-1-(3,4,5-trichloropyridine-2-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63144719) has the molecular formula C13H13Cl3N2O3 and a molecular weight of 351.62 g/mol. Its IUPAC name is 3-ethyl-1-(3,4,5-trichloropyridine-2-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(3,4,5-trichloropyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID63144719
Molecular FormulaC13H13Cl3N2O3
Molecular Weight351.62 g/mol
Exact Mass350.00
IUPAC Name3-ethyl-1-(3,4,5-trichloropyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2ncc(Cl)c(Cl)c2Cl)C1
InChIInChI=1S/C13H13Cl3N2O3/c1-2-13(12(20)21)3-4-18(6-13)11(19)10-9(16)8(15)7(14)5-17-10/h5H,2-4,6H2,1H3,(H,20,21)
InChIKeyIZGMXABQVZMDTN-UHFFFAOYSA-N
XLogP3.37
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.62
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3,4,5-trichloropyridine-2-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(3,4,5-trichloropyridine-2-carbonyl)pyrrolidine-3-carboxylic acid (CID 63144719) is 3-ethyl-1-(3,4,5-trichloropyridine-2-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(3,4,5-trichloropyridine-2-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(3,4,5-trichloropyridine-2-carbonyl)pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)c2ncc(Cl)c(Cl)c2Cl)C1.
What is the InChIKey of 3-ethyl-1-(3,4,5-trichloropyridine-2-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IZGMXABQVZMDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N2O3/c1-2-13(12(20)21)3-4-18(6-13)11(19)10-9(16)8(15)7(14)5-17-10/h5H,2-4,6H2,1H3,(H,20,21).
What are the key properties of 3-ethyl-1-(3,4,5-trichloropyridine-2-carbonyl)pyrrolidine-3-carboxylic acid?
3-ethyl-1-(3,4,5-trichloropyridine-2-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 351.62 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3,4,5-trichloropyridine-2-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63144719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).