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

C10H15F3N2O4S — CID 106431662

IUPAC3-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H15F3N2O4S/c1-9(7(16)17)5-19-4-6(9)15-8(18)14-2-3-20-10(11,12)13/h6H,2-5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyGWXCAVNMWFDTRC-UHFFFAOYSA-N
MW316.30 g/mol
LogP1.03
Rot. Bonds5

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

3-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxolane-3-carboxylic acid (PubChem CID 106431662) has the molecular formula C10H15F3N2O4S and a molecular weight of 316.30 g/mol. Its IUPAC name is 3-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxolane-3-carboxylic acid
PubChem CID106431662
Molecular FormulaC10H15F3N2O4S
Molecular Weight316.30 g/mol
Exact Mass316.07
IUPAC Name3-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H15F3N2O4S/c1-9(7(16)17)5-19-4-6(9)15-8(18)14-2-3-20-10(11,12)13/h6H,2-5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyGWXCAVNMWFDTRC-UHFFFAOYSA-N
XLogP1.03
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 51.03
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-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxolane-3-carboxylic acid (CID 106431662) is 3-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxolane-3-carboxylic acid is CC1(C(=O)O)COCC1NC(=O)NCCSC(F)(F)F.
What is the InChIKey of 3-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is GWXCAVNMWFDTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O4S/c1-9(7(16)17)5-19-4-6(9)15-8(18)14-2-3-20-10(11,12)13/h6H,2-5H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxolane-3-carboxylic acid?
3-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 316.30 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 106431662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).