3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid

C9H13F3N2O4 — CID 64891045

IUPAC3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C9H13F3N2O4/c1-14(4-9(10,11)12)7(17)13-8(6(15)16)2-3-18-5-8/h2-5H2,1H3,(H,13,17)(H,15,16)
InChIKeyXTVNENLHKHAMCS-UHFFFAOYSA-N
MW270.21 g/mol
LogP0.43
Rot. Bonds3

About 3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid

3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid (PubChem CID 64891045) has the molecular formula C9H13F3N2O4 and a molecular weight of 270.21 g/mol. Its IUPAC name is 3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid
PubChem CID64891045
Molecular FormulaC9H13F3N2O4
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Name3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C9H13F3N2O4/c1-14(4-9(10,11)12)7(17)13-8(6(15)16)2-3-18-5-8/h2-5H2,1H3,(H,13,17)(H,15,16)
InChIKeyXTVNENLHKHAMCS-UHFFFAOYSA-N
XLogP0.43
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid (CID 64891045) is 3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid is CN(CC(F)(F)F)C(=O)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid?
The InChIKey is XTVNENLHKHAMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O4/c1-14(4-9(10,11)12)7(17)13-8(6(15)16)2-3-18-5-8/h2-5H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid?
3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid has a molecular weight of 270.21 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64891045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).