3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid

C12H17F3N2O3 — CID 102780404

IUPAC3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)C2(C(F)(F)F)CCNC2)C1C(=O)O
InChIInChI=1S/C12H17F3N2O3/c1-7-2-5-17(8(7)9(18)19)10(20)11(12(13,14)15)3-4-16-6-11/h7-8,16H,2-6H2,1H3,(H,18,19)
InChIKeyJRJRKSWSOIZFCH-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.85
Rot. Bonds2

About 3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid

3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 102780404) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID102780404
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)C2(C(F)(F)F)CCNC2)C1C(=O)O
InChIInChI=1S/C12H17F3N2O3/c1-7-2-5-17(8(7)9(18)19)10(20)11(12(13,14)15)3-4-16-6-11/h7-8,16H,2-6H2,1H3,(H,18,19)
InChIKeyJRJRKSWSOIZFCH-UHFFFAOYSA-N
XLogP0.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid (CID 102780404) is 3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid is CC1CCN(C(=O)C2(C(F)(F)F)CCNC2)C1C(=O)O.
What is the InChIKey of 3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JRJRKSWSOIZFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-7-2-5-17(8(7)9(18)19)10(20)11(12(13,14)15)3-4-16-6-11/h7-8,16H,2-6H2,1H3,(H,18,19).
What are the key properties of 3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102780404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).