4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propylamino]oxolane-3-carboxylic acid

C12H19F3N2O4 — CID 66251697

IUPAC4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(CC(=O)NCC(F)(F)F)C1COCC1C(=O)O
InChIInChI=1S/C12H19F3N2O4/c1-2-3-17(4-10(18)16-7-12(13,14)15)9-6-21-5-8(9)11(19)20/h8-9H,2-7H2,1H3,(H,16,18)(H,19,20)
InChIKeyOLHRGMCZPYYGIP-UHFFFAOYSA-N
MW312.29 g/mol
LogP0.48
Rot. Bonds7

About 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propylamino]oxolane-3-carboxylic acid

4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propylamino]oxolane-3-carboxylic acid (PubChem CID 66251697) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propylamino]oxolane-3-carboxylic acid
PubChem CID66251697
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(CC(=O)NCC(F)(F)F)C1COCC1C(=O)O
InChIInChI=1S/C12H19F3N2O4/c1-2-3-17(4-10(18)16-7-12(13,14)15)9-6-21-5-8(9)11(19)20/h8-9H,2-7H2,1H3,(H,16,18)(H,19,20)
InChIKeyOLHRGMCZPYYGIP-UHFFFAOYSA-N
XLogP0.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propylamino]oxolane-3-carboxylic acid (CID 66251697) is 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propylamino]oxolane-3-carboxylic acid is CCCN(CC(=O)NCC(F)(F)F)C1COCC1C(=O)O.
What is the InChIKey of 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propylamino]oxolane-3-carboxylic acid?
The InChIKey is OLHRGMCZPYYGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-2-3-17(4-10(18)16-7-12(13,14)15)9-6-21-5-8(9)11(19)20/h8-9H,2-7H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propylamino]oxolane-3-carboxylic acid?
4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propylamino]oxolane-3-carboxylic acid has a molecular weight of 312.29 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66251697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).