3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid

C10H15F3N2O5 — CID 64893287

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid
SMILESO=C(NCCOCC(F)(F)F)NC1(C(=O)O)CCOC1
InChIInChI=1S/C10H15F3N2O5/c11-10(12,13)6-20-4-2-14-8(18)15-9(7(16)17)1-3-19-5-9/h1-6H2,(H,16,17)(H2,14,15,18)
InChIKeyUNLJXNOMRWIYFP-UHFFFAOYSA-N
MW300.23 g/mol
LogP0.11
Rot. Bonds6

About 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid

3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid (PubChem CID 64893287) has the molecular formula C10H15F3N2O5 and a molecular weight of 300.23 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid
PubChem CID64893287
Molecular FormulaC10H15F3N2O5
Molecular Weight300.23 g/mol
Exact Mass300.09
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid
SMILESO=C(NCCOCC(F)(F)F)NC1(C(=O)O)CCOC1
InChIInChI=1S/C10H15F3N2O5/c11-10(12,13)6-20-4-2-14-8(18)15-9(7(16)17)1-3-19-5-9/h1-6H2,(H,16,17)(H2,14,15,18)
InChIKeyUNLJXNOMRWIYFP-UHFFFAOYSA-N
XLogP0.11
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 50.11
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 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid (CID 64893287) is 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid is O=C(NCCOCC(F)(F)F)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is UNLJXNOMRWIYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O5/c11-10(12,13)6-20-4-2-14-8(18)15-9(7(16)17)1-3-19-5-9/h1-6H2,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid?
3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 300.23 g/mol, XLogP of 0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64893287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).