3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid

C8H12F3NO2 — CID 63148224

IUPAC3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(CC(F)(F)F)C1
InChIInChI=1S/C8H12F3NO2/c1-7(6(13)14)2-3-12(4-7)5-8(9,10)11/h2-5H2,1H3,(H,13,14)
InChIKeyDEQWPWXFNYUAQB-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.35
Rot. Bonds2

About 3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63148224) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
PubChem CID63148224
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(CC(F)(F)F)C1
InChIInChI=1S/C8H12F3NO2/c1-7(6(13)14)2-3-12(4-7)5-8(9,10)11/h2-5H2,1H3,(H,13,14)
InChIKeyDEQWPWXFNYUAQB-UHFFFAOYSA-N
XLogP1.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 45026867
1-[(Tert-butoxy)carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709244
1-Acetyl-3-methylpyrrolidine-3-carboxylic acid
CID 63142868
1-Methyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708735
1-(2,2,2-Trifluoroethyl)pyrrolidine-3-carboxylic acid hydrochloride
CID 91647567
1-Methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid hydrochloride
CID 122236427
rac-(3R,4R)-1-tert-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid hydrochloride
CID 132353867
4,4-Difluoro-3-methylpyrrolidine-3-carboxylic acid hydrochloride
CID 155943873
1-(2,2,2-Trifluoroethyl)pyrrolidine-3-carboxylic acid
CID 21076134
(3S)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 51647574
(3S)-4-fluoro-1,3-dimethylpyrrolidine-3-carboxylic acid
CID 57758651
1-(2,2-Difluoroethyl)pyrrolidine-3-carboxylic acid
CID 63032421

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid (CID 63148224) is 3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(CC(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DEQWPWXFNYUAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-7(6(13)14)2-3-12(4-7)5-8(9,10)11/h2-5H2,1H3,(H,13,14).
What are the key properties of 3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 211.18 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63148224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).