2-[2,2,2-trifluoroethyl-(2,4,5-trimethyloxolane-3-carbonyl)amino]acetic acid

C12H18F3NO4 — CID 79257895

IUPAC2-[2,2,2-trifluoroethyl-(2,4,5-trimethyloxolane-3-carbonyl)amino]acetic acid
SMILESCC1OC(C)C(C(=O)N(CC(=O)O)CC(F)(F)F)C1C
InChIInChI=1S/C12H18F3NO4/c1-6-7(2)20-8(3)10(6)11(19)16(4-9(17)18)5-12(13,14)15/h6-8,10H,4-5H2,1-3H3,(H,17,18)
InChIKeyQTFJSPXKSOHJIU-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.52
Rot. Bonds4

About 2-[2,2,2-trifluoroethyl-(2,4,5-trimethyloxolane-3-carbonyl)amino]acetic acid

2-[2,2,2-trifluoroethyl-(2,4,5-trimethyloxolane-3-carbonyl)amino]acetic acid (PubChem CID 79257895) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-[2,2,2-trifluoroethyl-(2,4,5-trimethyloxolane-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2,2,2-trifluoroethyl-(2,4,5-trimethyloxolane-3-carbonyl)amino]acetic acid
PubChem CID79257895
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name2-[2,2,2-trifluoroethyl-(2,4,5-trimethyloxolane-3-carbonyl)amino]acetic acid
SMILESCC1OC(C)C(C(=O)N(CC(=O)O)CC(F)(F)F)C1C
InChIInChI=1S/C12H18F3NO4/c1-6-7(2)20-8(3)10(6)11(19)16(4-9(17)18)5-12(13,14)15/h6-8,10H,4-5H2,1-3H3,(H,17,18)
InChIKeyQTFJSPXKSOHJIU-UHFFFAOYSA-N
XLogP1.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2,2-trifluoroethyl-(2,4,5-trimethyloxolane-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[2,2,2-trifluoroethyl-(2,4,5-trimethyloxolane-3-carbonyl)amino]acetic acid (CID 79257895) is 2-[2,2,2-trifluoroethyl-(2,4,5-trimethyloxolane-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[2,2,2-trifluoroethyl-(2,4,5-trimethyloxolane-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[2,2,2-trifluoroethyl-(2,4,5-trimethyloxolane-3-carbonyl)amino]acetic acid is CC1OC(C)C(C(=O)N(CC(=O)O)CC(F)(F)F)C1C.
What is the InChIKey of 2-[2,2,2-trifluoroethyl-(2,4,5-trimethyloxolane-3-carbonyl)amino]acetic acid?
The InChIKey is QTFJSPXKSOHJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4/c1-6-7(2)20-8(3)10(6)11(19)16(4-9(17)18)5-12(13,14)15/h6-8,10H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 2-[2,2,2-trifluoroethyl-(2,4,5-trimethyloxolane-3-carbonyl)amino]acetic acid?
2-[2,2,2-trifluoroethyl-(2,4,5-trimethyloxolane-3-carbonyl)amino]acetic acid has a molecular weight of 297.27 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,2-trifluoroethyl-(2,4,5-trimethyloxolane-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 79257895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).