(3S)-3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid

C16H20F4N2O2 — CID 69059025

IUPAC(3S)-3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid
SMILESCC(C)N(Cc1cc(F)ccc1C(F)(F)F)[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C16H20F4N2O2/c1-10(2)22(13-5-6-21(9-13)15(23)24)8-11-7-12(17)3-4-14(11)16(18,19)20/h3-4,7,10,13H,5-6,8-9H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyOPAZAPVKRQVZMI-ZDUSSCGKSA-N
MW348.34 g/mol
LogP3.81
Rot. Bonds4

About (3S)-3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid

(3S)-3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid (PubChem CID 69059025) has the molecular formula C16H20F4N2O2 and a molecular weight of 348.34 g/mol. Its IUPAC name is (3S)-3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid
PubChem CID69059025
Molecular FormulaC16H20F4N2O2
Molecular Weight348.34 g/mol
Exact Mass348.15
IUPAC Name(3S)-3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid
SMILESCC(C)N(Cc1cc(F)ccc1C(F)(F)F)[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C16H20F4N2O2/c1-10(2)22(13-5-6-21(9-13)15(23)24)8-11-7-12(17)3-4-14(11)16(18,19)20/h3-4,7,10,13H,5-6,8-9H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyOPAZAPVKRQVZMI-ZDUSSCGKSA-N
XLogP3.81
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-propan-2-ylamino]pyrrolidine-1-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 (3S)-3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid (CID 69059025) is (3S)-3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid is CC(C)N(Cc1cc(F)ccc1C(F)(F)F)[C@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid?
The InChIKey is OPAZAPVKRQVZMI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20F4N2O2/c1-10(2)22(13-5-6-21(9-13)15(23)24)8-11-7-12(17)3-4-14(11)16(18,19)20/h3-4,7,10,13H,5-6,8-9H2,1-2H3,(H,23,24)/t13-/m0/s1.
What are the key properties of (3S)-3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid?
(3S)-3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid has a molecular weight of 348.34 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl-propan-2-ylamino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69059025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).