3-(methoxymethyl)-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid

C8H12F3NO4 — CID 90242437

IUPAC3-(methoxymethyl)-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
SMILESCOCC(CC(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C8H12F3NO4/c1-16-3-5(2-6(13)14)7(15)12-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,15)(H,13,14)
InChIKeyUICPGVNHTAXMFF-UHFFFAOYSA-N
MW243.18 g/mol
LogP0.40
Rot. Bonds6

About 3-(methoxymethyl)-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid

3-(methoxymethyl)-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid (PubChem CID 90242437) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is 3-(methoxymethyl)-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid.

Molecular Properties

Compound Name3-(methoxymethyl)-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
PubChem CID90242437
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name3-(methoxymethyl)-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
SMILESCOCC(CC(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C8H12F3NO4/c1-16-3-5(2-6(13)14)7(15)12-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,15)(H,13,14)
InChIKeyUICPGVNHTAXMFF-UHFFFAOYSA-N
XLogP0.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid?
The IUPAC name of 3-(methoxymethyl)-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid (CID 90242437) is 3-(methoxymethyl)-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid.
What is the SMILES notation for 3-(methoxymethyl)-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid?
The canonical SMILES for 3-(methoxymethyl)-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid is COCC(CC(=O)O)C(=O)NCC(F)(F)F.
What is the InChIKey of 3-(methoxymethyl)-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid?
The InChIKey is UICPGVNHTAXMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4/c1-16-3-5(2-6(13)14)7(15)12-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 3-(methoxymethyl)-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid?
3-(methoxymethyl)-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid has a molecular weight of 243.18 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid is sourced from PubChem (CID 90242437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).