1-[2-(diethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H21F3N2O2 — CID 55227075

IUPAC1-[2-(diethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCN(CC)CCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O2/c1-3-16(4-2)7-8-17-6-5-11(9-17,10(18)19)12(13,14)15/h3-9H2,1-2H3,(H,18,19)
InChIKeyTYUGGZUHAAOTIF-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.67
Rot. Bonds6

About 1-[2-(diethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[2-(diethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 55227075) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID55227075
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name1-[2-(diethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCN(CC)CCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O2/c1-3-16(4-2)7-8-17-6-5-11(9-17,10(18)19)12(13,14)15/h3-9H2,1-2H3,(H,18,19)
InChIKeyTYUGGZUHAAOTIF-UHFFFAOYSA-N
XLogP1.67
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708735
(3S)-4-fluoro-1,3-dimethylpyrrolidine-3-carboxylic acid
CID 57758651
1-Tert-butyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 178951391
2-Methyl-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]butanoic acid
CID 55142133
1-(3,3-Dimethylbutanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226696
1-(Dimethylsulfamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226879
1-[2-[Ethyl(methyl)amino]-2-oxoethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227072
1-(1-Cyanopropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227074
1-[2-(Dimethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227256
1-Acetyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55228425
2-Methyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]butanoic acid
CID 62270138
2-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-methylbutanoic acid
CID 62271772

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 55227075) is 1-[2-(diethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCN(CC)CCN1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is TYUGGZUHAAOTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-3-16(4-2)7-8-17-6-5-11(9-17,10(18)19)12(13,14)15/h3-9H2,1-2H3,(H,18,19).
What are the key properties of 1-[2-(diethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-(diethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 282.31 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55227075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).