3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid

C9H13F3N2O4 — CID 66249165

IUPAC3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)NCC(F)(F)F
InChIInChI=1S/C9H13F3N2O4/c1-8(6(15)16)4-18-2-5(8)14-7(17)13-3-9(10,11)12/h5H,2-4H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyNMPGAJPZJBVEOH-UHFFFAOYSA-N
MW270.21 g/mol
LogP0.34
Rot. Bonds3

About 3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid

3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid (PubChem CID 66249165) has the molecular formula C9H13F3N2O4 and a molecular weight of 270.21 g/mol. Its IUPAC name is 3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid
PubChem CID66249165
Molecular FormulaC9H13F3N2O4
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Name3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)NCC(F)(F)F
InChIInChI=1S/C9H13F3N2O4/c1-8(6(15)16)4-18-2-5(8)14-7(17)13-3-9(10,11)12/h5H,2-4H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyNMPGAJPZJBVEOH-UHFFFAOYSA-N
XLogP0.34
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid (CID 66249165) is 3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid is CC1(C(=O)O)COCC1NC(=O)NCC(F)(F)F.
What is the InChIKey of 3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid?
The InChIKey is NMPGAJPZJBVEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O4/c1-8(6(15)16)4-18-2-5(8)14-7(17)13-3-9(10,11)12/h5H,2-4H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid?
3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid has a molecular weight of 270.21 g/mol, XLogP of 0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)oxolane-3-carboxylic acid is sourced from PubChem (CID 66249165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).