1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C7H10F3NO2 — CID 82399166

IUPAC1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCN1CC(C(=O)O)C(C(F)(F)F)C1
InChIInChI=1S/C7H10F3NO2/c1-11-2-4(6(12)13)5(3-11)7(8,9)10/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeyBSUNKTIHEYAQOW-UHFFFAOYSA-N
MW197.16 g/mol
LogP0.81
Rot. Bonds1

About 1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 82399166) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is 1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID82399166
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCN1CC(C(=O)O)C(C(F)(F)F)C1
InChIInChI=1S/C7H10F3NO2/c1-11-2-4(6(12)13)5(3-11)7(8,9)10/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeyBSUNKTIHEYAQOW-UHFFFAOYSA-N
XLogP0.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methylpyrrolidine-3-carboxylic acid
CID 322598
5-Oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
CID 24704733
1-Methylpyrrolidine-3-carboxylic acid hydrochloride
CID 42958928
(3S,4S)-4-(Trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 90424808
1-Ethylpyrrolidine-3-carboxylic acid hydrochloride
CID 137318666
(3r,4r)-1-(2,2-Difluoroethyl)pyrrolidine-3,4-dicarboxylic acid
CID 59800159
1-(2,2-Difluoroethyl)pyrrolidine-3,4-dicarboxylic acid
CID 74383201
rac-(3R,4R)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid
CID 54595330
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, Mixture of diastereomers
CID 122236427
rac-(3R,4R)-1-tert-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid hydrochloride
CID 132353867

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 82399166) is 1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CN1CC(C(=O)O)C(C(F)(F)F)C1.
What is the InChIKey of 1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BSUNKTIHEYAQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-11-2-4(6(12)13)5(3-11)7(8,9)10/h4-5H,2-3H2,1H3,(H,12,13).
What are the key properties of 1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 197.16 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82399166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).