3-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-3-carboxylic acid

C13H22F3NO3 — CID 63148353

IUPAC3-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(CCCOCC(F)(F)F)C1
InChIInChI=1S/C13H22F3NO3/c1-2-4-12(11(18)19)5-7-17(9-12)6-3-8-20-10-13(14,15)16/h2-10H2,1H3,(H,18,19)
InChIKeyDOZLLFQMXMNOLQ-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.53
Rot. Bonds8

About 3-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-3-carboxylic acid

3-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-3-carboxylic acid (PubChem CID 63148353) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 3-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-3-carboxylic acid
PubChem CID63148353
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name3-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(CCCOCC(F)(F)F)C1
InChIInChI=1S/C13H22F3NO3/c1-2-4-12(11(18)19)5-7-17(9-12)6-3-8-20-10-13(14,15)16/h2-10H2,1H3,(H,18,19)
InChIKeyDOZLLFQMXMNOLQ-UHFFFAOYSA-N
XLogP2.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]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-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-3-carboxylic acid (CID 63148353) is 3-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(CCCOCC(F)(F)F)C1.
What is the InChIKey of 3-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DOZLLFQMXMNOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-2-4-12(11(18)19)5-7-17(9-12)6-3-8-20-10-13(14,15)16/h2-10H2,1H3,(H,18,19).
What are the key properties of 3-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-3-carboxylic acid?
3-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-3-carboxylic acid has a molecular weight of 297.32 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63148353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).