3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid

C11H17F3N2O5 — CID 66249392

IUPAC3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C11H17F3N2O5/c1-10(8(17)18)5-21-4-7(10)16-9(19)15-2-3-20-6-11(12,13)14/h7H,2-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyVULSENOVDNBPRP-UHFFFAOYSA-N
MW314.26 g/mol
LogP0.35
Rot. Bonds6

About 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid

3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid (PubChem CID 66249392) has the molecular formula C11H17F3N2O5 and a molecular weight of 314.26 g/mol. Its IUPAC name is 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid
PubChem CID66249392
Molecular FormulaC11H17F3N2O5
Molecular Weight314.26 g/mol
Exact Mass314.11
IUPAC Name3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C11H17F3N2O5/c1-10(8(17)18)5-21-4-7(10)16-9(19)15-2-3-20-6-11(12,13)14/h7H,2-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyVULSENOVDNBPRP-UHFFFAOYSA-N
XLogP0.35
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 ≤ 50.35
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-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid (CID 66249392) is 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid is CC1(C(=O)O)COCC1NC(=O)NCCOCC(F)(F)F.
What is the InChIKey of 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is VULSENOVDNBPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O5/c1-10(8(17)18)5-21-4-7(10)16-9(19)15-2-3-20-6-11(12,13)14/h7H,2-6H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid?
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 314.26 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66249392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).