1-(6-chloropyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H10ClF3N2O3 — CID 63709966

IUPAC1-(6-chloropyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1cccc(Cl)n1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H10ClF3N2O3/c13-8-3-1-2-7(17-8)9(19)18-5-4-11(6-18,10(20)21)12(14,15)16/h1-3H,4-6H2,(H,20,21)
InChIKeyNQVOMJLCQQCUCP-UHFFFAOYSA-N
MW322.67 g/mol
LogP2.21
Rot. Bonds2

About 1-(6-chloropyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(6-chloropyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709966) has the molecular formula C12H10ClF3N2O3 and a molecular weight of 322.67 g/mol. Its IUPAC name is 1-(6-chloropyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-chloropyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709966
Molecular FormulaC12H10ClF3N2O3
Molecular Weight322.67 g/mol
Exact Mass322.03
IUPAC Name1-(6-chloropyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1cccc(Cl)n1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H10ClF3N2O3/c13-8-3-1-2-7(17-8)9(19)18-5-4-11(6-18,10(20)21)12(14,15)16/h1-3H,4-6H2,(H,20,21)
InChIKeyNQVOMJLCQQCUCP-UHFFFAOYSA-N
XLogP2.21
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.67
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloropyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(6-chloropyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709966) is 1-(6-chloropyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-chloropyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(6-chloropyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(c1cccc(Cl)n1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(6-chloropyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NQVOMJLCQQCUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2O3/c13-8-3-1-2-7(17-8)9(19)18-5-4-11(6-18,10(20)21)12(14,15)16/h1-3H,4-6H2,(H,20,21).
What are the key properties of 1-(6-chloropyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(6-chloropyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 322.67 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloropyridine-2-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).