2-[oxolane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid

C9H12F3NO4 — CID 79257816

IUPAC2-[oxolane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)C1CCOC1
InChIInChI=1S/C9H12F3NO4/c10-9(11,12)5-13(3-7(14)15)8(16)6-1-2-17-4-6/h6H,1-5H2,(H,14,15)
InChIKeyPRFFMIUQEPUTFI-UHFFFAOYSA-N
MW255.19 g/mol
LogP0.50
Rot. Bonds4

About 2-[oxolane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[oxolane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79257816) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is 2-[oxolane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[oxolane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79257816
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Name2-[oxolane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)C1CCOC1
InChIInChI=1S/C9H12F3NO4/c10-9(11,12)5-13(3-7(14)15)8(16)6-1-2-17-4-6/h6H,1-5H2,(H,14,15)
InChIKeyPRFFMIUQEPUTFI-UHFFFAOYSA-N
XLogP0.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[oxolane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[oxolane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79257816) is 2-[oxolane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[oxolane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[oxolane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)C1CCOC1.
What is the InChIKey of 2-[oxolane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is PRFFMIUQEPUTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO4/c10-9(11,12)5-13(3-7(14)15)8(16)6-1-2-17-4-6/h6H,1-5H2,(H,14,15).
What are the key properties of 2-[oxolane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[oxolane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 255.19 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[oxolane-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79257816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).