1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H19F3N2O2 — CID 63708566

IUPAC1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(CCN2CCCC2)C1
InChIInChI=1S/C12H19F3N2O2/c13-12(14,15)11(10(18)19)3-6-17(9-11)8-7-16-4-1-2-5-16/h1-9H2,(H,18,19)
InChIKeyACPSDFMJOZHFHL-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.42
Rot. Bonds4

About 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708566) has the molecular formula C12H19F3N2O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708566
Molecular FormulaC12H19F3N2O2
Molecular Weight280.29 g/mol
Exact Mass280.14
IUPAC Name1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(CCN2CCCC2)C1
InChIInChI=1S/C12H19F3N2O2/c13-12(14,15)11(10(18)19)3-6-17(9-11)8-7-16-4-1-2-5-16/h1-9H2,(H,18,19)
InChIKeyACPSDFMJOZHFHL-UHFFFAOYSA-N
XLogP1.42
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708566) is 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(CCN2CCCC2)C1.
What is the InChIKey of 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ACPSDFMJOZHFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2/c13-12(14,15)11(10(18)19)3-6-17(9-11)8-7-16-4-1-2-5-16/h1-9H2,(H,18,19).
What are the key properties of 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 280.29 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).