4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-ethylamino]oxolane-3-carboxylic acid

C11H17F3N2O4 — CID 79812155

IUPAC4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)C(C)(N)C(F)(F)F)C1COCC1C(=O)O
InChIInChI=1S/C11H17F3N2O4/c1-3-16(7-5-20-4-6(7)8(17)18)9(19)10(2,15)11(12,13)14/h6-7H,3-5,15H2,1-2H3,(H,17,18)
InChIKeySNCYLCIBHPOAGP-UHFFFAOYSA-N
MW298.26 g/mol
LogP0.21
Rot. Bonds4

About 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-ethylamino]oxolane-3-carboxylic acid

4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-ethylamino]oxolane-3-carboxylic acid (PubChem CID 79812155) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-ethylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-ethylamino]oxolane-3-carboxylic acid
PubChem CID79812155
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)C(C)(N)C(F)(F)F)C1COCC1C(=O)O
InChIInChI=1S/C11H17F3N2O4/c1-3-16(7-5-20-4-6(7)8(17)18)9(19)10(2,15)11(12,13)14/h6-7H,3-5,15H2,1-2H3,(H,17,18)
InChIKeySNCYLCIBHPOAGP-UHFFFAOYSA-N
XLogP0.21
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-ethylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-ethylamino]oxolane-3-carboxylic acid (CID 79812155) is 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-ethylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-ethylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-ethylamino]oxolane-3-carboxylic acid is CCN(C(=O)C(C)(N)C(F)(F)F)C1COCC1C(=O)O.
What is the InChIKey of 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-ethylamino]oxolane-3-carboxylic acid?
The InChIKey is SNCYLCIBHPOAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c1-3-16(7-5-20-4-6(7)8(17)18)9(19)10(2,15)11(12,13)14/h6-7H,3-5,15H2,1-2H3,(H,17,18).
What are the key properties of 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-ethylamino]oxolane-3-carboxylic acid?
4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-ethylamino]oxolane-3-carboxylic acid has a molecular weight of 298.26 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-ethylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 79812155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).