3,3,3-trifluoro-2-methyl-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid

C11H17F3N2O4 — CID 79801602

IUPAC3,3,3-trifluoro-2-methyl-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCC1CCCCO1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O4/c1-10(8(17)18,11(12,13)14)16-9(19)15-6-7-4-2-3-5-20-7/h7H,2-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyJXOAMQYXIRTQOP-UHFFFAOYSA-N
MW298.26 g/mol
LogP1.26
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid (PubChem CID 79801602) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid
PubChem CID79801602
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name3,3,3-trifluoro-2-methyl-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCC1CCCCO1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O4/c1-10(8(17)18,11(12,13)14)16-9(19)15-6-7-4-2-3-5-20-7/h7H,2-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyJXOAMQYXIRTQOP-UHFFFAOYSA-N
XLogP1.26
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid (CID 79801602) is 3,3,3-trifluoro-2-methyl-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid is CC(NC(=O)NCC1CCCCO1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is JXOAMQYXIRTQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c1-10(8(17)18,11(12,13)14)16-9(19)15-6-7-4-2-3-5-20-7/h7H,2-6H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 298.26 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(oxan-2-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 79801602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).