1-(2-aminoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C8H13F3N2O2 — CID 63710188

IUPAC1-(2-aminoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNCCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C8H13F3N2O2/c9-8(10,11)7(6(14)15)1-3-13(5-7)4-2-12/h1-5,12H2,(H,14,15)
InChIKeyWWMKRNHQAYXEMV-UHFFFAOYSA-N
MW226.20 g/mol
LogP0.28
Rot. Bonds3

About 1-(2-aminoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-aminoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710188) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710188
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Name1-(2-aminoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESNCCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C8H13F3N2O2/c9-8(10,11)7(6(14)15)1-3-13(5-7)4-2-12/h1-5,12H2,(H,14,15)
InChIKeyWWMKRNHQAYXEMV-UHFFFAOYSA-N
XLogP0.28
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-aminoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710188) is 1-(2-aminoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-aminoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-aminoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is NCCN1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2-aminoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WWMKRNHQAYXEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2/c9-8(10,11)7(6(14)15)1-3-13(5-7)4-2-12/h1-5,12H2,(H,14,15).
What are the key properties of 1-(2-aminoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-aminoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 226.20 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).