4-[(3,3,3-trifluoropropylcarbamoylamino)methyl]oxane-4-carboxylic acid

C11H17F3N2O4 — CID 115440524

IUPAC4-[(3,3,3-trifluoropropylcarbamoylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(NCCC(F)(F)F)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H17F3N2O4/c12-11(13,14)1-4-15-9(19)16-7-10(8(17)18)2-5-20-6-3-10/h1-7H2,(H,17,18)(H2,15,16,19)
InChIKeyQMECRTOLGXAFII-UHFFFAOYSA-N
MW298.26 g/mol
LogP1.12
Rot. Bonds5

About 4-[(3,3,3-trifluoropropylcarbamoylamino)methyl]oxane-4-carboxylic acid

4-[(3,3,3-trifluoropropylcarbamoylamino)methyl]oxane-4-carboxylic acid (PubChem CID 115440524) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 4-[(3,3,3-trifluoropropylcarbamoylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3,3,3-trifluoropropylcarbamoylamino)methyl]oxane-4-carboxylic acid
PubChem CID115440524
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name4-[(3,3,3-trifluoropropylcarbamoylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(NCCC(F)(F)F)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H17F3N2O4/c12-11(13,14)1-4-15-9(19)16-7-10(8(17)18)2-5-20-6-3-10/h1-7H2,(H,17,18)(H2,15,16,19)
InChIKeyQMECRTOLGXAFII-UHFFFAOYSA-N
XLogP1.12
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3,3-trifluoropropylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(3,3,3-trifluoropropylcarbamoylamino)methyl]oxane-4-carboxylic acid (CID 115440524) is 4-[(3,3,3-trifluoropropylcarbamoylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(3,3,3-trifluoropropylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(3,3,3-trifluoropropylcarbamoylamino)methyl]oxane-4-carboxylic acid is O=C(NCCC(F)(F)F)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(3,3,3-trifluoropropylcarbamoylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is QMECRTOLGXAFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c12-11(13,14)1-4-15-9(19)16-7-10(8(17)18)2-5-20-6-3-10/h1-7H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(3,3,3-trifluoropropylcarbamoylamino)methyl]oxane-4-carboxylic acid?
4-[(3,3,3-trifluoropropylcarbamoylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 298.26 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3,3-trifluoropropylcarbamoylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).