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

C10H15F3N2O4 — CID 79801373

IUPAC3,3,3-trifluoro-2-methyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCC1CCOC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O4/c1-9(7(16)17,10(11,12)13)15-8(18)14-4-6-2-3-19-5-6/h6H,2-5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyIRONSPSRXMLMCI-UHFFFAOYSA-N
MW284.23 g/mol
LogP0.73
Rot. Bonds4

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

3,3,3-trifluoro-2-methyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid (PubChem CID 79801373) has the molecular formula C10H15F3N2O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid
PubChem CID79801373
Molecular FormulaC10H15F3N2O4
Molecular Weight284.23 g/mol
Exact Mass284.10
IUPAC Name3,3,3-trifluoro-2-methyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid
SMILESCC(NC(=O)NCC1CCOC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O4/c1-9(7(16)17,10(11,12)13)15-8(18)14-4-6-2-3-19-5-6/h6H,2-5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyIRONSPSRXMLMCI-UHFFFAOYSA-N
XLogP0.73
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 50.73
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-(oxolan-3-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid (CID 79801373) is 3,3,3-trifluoro-2-methyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid is CC(NC(=O)NCC1CCOC1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is IRONSPSRXMLMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O4/c1-9(7(16)17,10(11,12)13)15-8(18)14-4-6-2-3-19-5-6/h6H,2-5H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 284.23 g/mol, XLogP of 0.73, 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-(oxolan-3-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 79801373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).