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

C13H19F3N2O3 — CID 63719578

IUPAC3-ethyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)C2(C(F)(F)F)CCNC2)C1
InChIInChI=1S/C13H19F3N2O3/c1-2-11(10(20)21)4-6-18(8-11)9(19)12(13(14,15)16)3-5-17-7-12/h17H,2-8H2,1H3,(H,20,21)
InChIKeyNNIYMJWUZBKQFQ-UHFFFAOYSA-N
MW308.30 g/mol
LogP1.24
Rot. Bonds3

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

3-ethyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 63719578) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 3-ethyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID63719578
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name3-ethyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)C2(C(F)(F)F)CCNC2)C1
InChIInChI=1S/C13H19F3N2O3/c1-2-11(10(20)21)4-6-18(8-11)9(19)12(13(14,15)16)3-5-17-7-12/h17H,2-8H2,1H3,(H,20,21)
InChIKeyNNIYMJWUZBKQFQ-UHFFFAOYSA-N
XLogP1.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-ethyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-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-ethyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 63719578) is 3-ethyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)C2(C(F)(F)F)CCNC2)C1.
What is the InChIKey of 3-ethyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NNIYMJWUZBKQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c1-2-11(10(20)21)4-6-18(8-11)9(19)12(13(14,15)16)3-5-17-7-12/h17H,2-8H2,1H3,(H,20,21).
What are the key properties of 3-ethyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
3-ethyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 308.30 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63719578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).