4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxane-4-carboxylic acid

C11H17F3N2O5 — CID 115293195

IUPAC4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxane-4-carboxylic acid
SMILESO=C(NCCOCC(F)(F)F)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H17F3N2O5/c12-11(13,14)7-21-6-3-15-9(19)16-10(8(17)18)1-4-20-5-2-10/h1-7H2,(H,17,18)(H2,15,16,19)
InChIKeyCEGOJXAWXVXVTC-UHFFFAOYSA-N
MW314.26 g/mol
LogP0.50
Rot. Bonds6

About 4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxane-4-carboxylic acid

4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxane-4-carboxylic acid (PubChem CID 115293195) has the molecular formula C11H17F3N2O5 and a molecular weight of 314.26 g/mol. Its IUPAC name is 4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxane-4-carboxylic acid
PubChem CID115293195
Molecular FormulaC11H17F3N2O5
Molecular Weight314.26 g/mol
Exact Mass314.11
IUPAC Name4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxane-4-carboxylic acid
SMILESO=C(NCCOCC(F)(F)F)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H17F3N2O5/c12-11(13,14)7-21-6-3-15-9(19)16-10(8(17)18)1-4-20-5-2-10/h1-7H2,(H,17,18)(H2,15,16,19)
InChIKeyCEGOJXAWXVXVTC-UHFFFAOYSA-N
XLogP0.50
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxane-4-carboxylic acid (CID 115293195) is 4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxane-4-carboxylic acid is O=C(NCCOCC(F)(F)F)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxane-4-carboxylic acid?
The InChIKey is CEGOJXAWXVXVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O5/c12-11(13,14)7-21-6-3-15-9(19)16-10(8(17)18)1-4-20-5-2-10/h1-7H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxane-4-carboxylic acid?
4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxane-4-carboxylic acid has a molecular weight of 314.26 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 115293195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).