(2S)-1-[(2R)-2,6-diamino-2-(2,2,2-trifluoroethyl)hexanoyl]pyrrolidine-2-carboxylic acid

C13H22F3N3O3 — CID 70539748

IUPAC(2S)-1-[(2R)-2,6-diamino-2-(2,2,2-trifluoroethyl)hexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@@](N)(CC(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H22F3N3O3/c14-13(15,16)8-12(18,5-1-2-6-17)11(22)19-7-3-4-9(19)10(20)21/h9H,1-8,17-18H2,(H,20,21)/t9-,12+/m0/s1
InChIKeyWFIPNEJDKHSXIM-JOYOIKCWSA-N
MW325.33 g/mol
LogP0.84
Rot. Bonds7

About (2S)-1-[(2R)-2,6-diamino-2-(2,2,2-trifluoroethyl)hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2R)-2,6-diamino-2-(2,2,2-trifluoroethyl)hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70539748) has the molecular formula C13H22F3N3O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is (2S)-1-[(2R)-2,6-diamino-2-(2,2,2-trifluoroethyl)hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2R)-2,6-diamino-2-(2,2,2-trifluoroethyl)hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID70539748
Molecular FormulaC13H22F3N3O3
Molecular Weight325.33 g/mol
Exact Mass325.16
IUPAC Name(2S)-1-[(2R)-2,6-diamino-2-(2,2,2-trifluoroethyl)hexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@@](N)(CC(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H22F3N3O3/c14-13(15,16)8-12(18,5-1-2-6-17)11(22)19-7-3-4-9(19)10(20)21/h9H,1-8,17-18H2,(H,20,21)/t9-,12+/m0/s1
InChIKeyWFIPNEJDKHSXIM-JOYOIKCWSA-N
XLogP0.84
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2R)-2,6-diamino-2-(2,2,2-trifluoroethyl)hexanoyl]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 (2S)-1-[(2R)-2,6-diamino-2-(2,2,2-trifluoroethyl)hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2R)-2,6-diamino-2-(2,2,2-trifluoroethyl)hexanoyl]pyrrolidine-2-carboxylic acid (CID 70539748) is (2S)-1-[(2R)-2,6-diamino-2-(2,2,2-trifluoroethyl)hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2R)-2,6-diamino-2-(2,2,2-trifluoroethyl)hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2R)-2,6-diamino-2-(2,2,2-trifluoroethyl)hexanoyl]pyrrolidine-2-carboxylic acid is NCCCC[C@@](N)(CC(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2R)-2,6-diamino-2-(2,2,2-trifluoroethyl)hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WFIPNEJDKHSXIM-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H22F3N3O3/c14-13(15,16)8-12(18,5-1-2-6-17)11(22)19-7-3-4-9(19)10(20)21/h9H,1-8,17-18H2,(H,20,21)/t9-,12+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2,6-diamino-2-(2,2,2-trifluoroethyl)hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2R)-2,6-diamino-2-(2,2,2-trifluoroethyl)hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 325.33 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2,6-diamino-2-(2,2,2-trifluoroethyl)hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70539748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).