1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxylic acid

C19H22F3NO5 — CID 129096346

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 129096346) has the molecular formula C19H22F3NO5 and a molecular weight of 401.38 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 129096346
• Molecular Formula: C19H22F3NO5
• Molecular Weight: 401.38 g/mol
• Exact Mass: 401.15
• IUPAC Name: 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCCC1(CC(=O)c1ccc(C(F)(F)F)cc1)C(=O)O
• InChI: InChI=1S/C19H22F3NO5/c1-17(2,3)28-16(27)23-10-4-9-18(23,15(25)26)11-14(24)12-5-7-13(8-6-12)19(20,21)22/h5-8H,4,9-11H2,1-3H3,(H,25,26)
• InChIKey: YXAYFATYCDBCJO-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.38
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxylic acid (CID 129096346) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCC1(CC(=O)c1ccc(C(F)(F)F)cc1)C(=O)O.

What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxylic acid?

The InChIKey is YXAYFATYCDBCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO5/c1-17(2,3)28-16(27)23-10-4-9-18(23,15(25)26)11-14(24)12-5-7-13(8-6-12)19(20,21)22/h5-8H,4,9-11H2,1-3H3,(H,25,26).

What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxylic acid?

1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 401.38 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 129096346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).