4-(2,2,2-trifluoroethylcarbamoylamino)oxane-4-carboxylic acid

C9H13F3N2O4 — CID 115292775

IUPAC4-(2,2,2-trifluoroethylcarbamoylamino)oxane-4-carboxylic acid
SMILESO=C(NCC(F)(F)F)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C9H13F3N2O4/c10-9(11,12)5-13-7(17)14-8(6(15)16)1-3-18-4-2-8/h1-5H2,(H,15,16)(H2,13,14,17)
InChIKeyUOVFDQNVWDQQRC-UHFFFAOYSA-N
MW270.21 g/mol
LogP0.48
Rot. Bonds3

About 4-(2,2,2-trifluoroethylcarbamoylamino)oxane-4-carboxylic acid

4-(2,2,2-trifluoroethylcarbamoylamino)oxane-4-carboxylic acid (PubChem CID 115292775) has the molecular formula C9H13F3N2O4 and a molecular weight of 270.21 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethylcarbamoylamino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethylcarbamoylamino)oxane-4-carboxylic acid
PubChem CID115292775
Molecular FormulaC9H13F3N2O4
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Name4-(2,2,2-trifluoroethylcarbamoylamino)oxane-4-carboxylic acid
SMILESO=C(NCC(F)(F)F)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C9H13F3N2O4/c10-9(11,12)5-13-7(17)14-8(6(15)16)1-3-18-4-2-8/h1-5H2,(H,15,16)(H2,13,14,17)
InChIKeyUOVFDQNVWDQQRC-UHFFFAOYSA-N
XLogP0.48
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 ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethylcarbamoylamino)oxane-4-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoroethylcarbamoylamino)oxane-4-carboxylic acid (CID 115292775) is 4-(2,2,2-trifluoroethylcarbamoylamino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethylcarbamoylamino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethylcarbamoylamino)oxane-4-carboxylic acid is O=C(NCC(F)(F)F)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(2,2,2-trifluoroethylcarbamoylamino)oxane-4-carboxylic acid?
The InChIKey is UOVFDQNVWDQQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O4/c10-9(11,12)5-13-7(17)14-8(6(15)16)1-3-18-4-2-8/h1-5H2,(H,15,16)(H2,13,14,17).
What are the key properties of 4-(2,2,2-trifluoroethylcarbamoylamino)oxane-4-carboxylic acid?
4-(2,2,2-trifluoroethylcarbamoylamino)oxane-4-carboxylic acid has a molecular weight of 270.21 g/mol, XLogP of 0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethylcarbamoylamino)oxane-4-carboxylic acid is sourced from PubChem (CID 115292775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).