3,3,3-trifluoro-2-methyl-2-[2-(oxolan-2-yl)ethylcarbamoylamino]propanoic acid

C11H17F3N2O4 — CID 79801442

IUPAC3,3,3-trifluoro-2-methyl-2-[2-(oxolan-2-yl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCC1CCCO1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O4/c1-10(8(17)18,11(12,13)14)16-9(19)15-5-4-7-3-2-6-20-7/h7H,2-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeySWGMBALEFFDJBC-UHFFFAOYSA-N
MW298.26 g/mol
LogP1.26
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-[2-(oxolan-2-yl)ethylcarbamoylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[2-(oxolan-2-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 79801442) 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-[2-(oxolan-2-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[2-(oxolan-2-yl)ethylcarbamoylamino]propanoic acid
PubChem CID79801442
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name3,3,3-trifluoro-2-methyl-2-[2-(oxolan-2-yl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCC1CCCO1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O4/c1-10(8(17)18,11(12,13)14)16-9(19)15-5-4-7-3-2-6-20-7/h7H,2-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeySWGMBALEFFDJBC-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(2,2,2-Trifluoroethoxy)propylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 61491412
2-[1-(Oxolan-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266029
2-[2-(Oxolan-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266363
2-(2-Cyclopentyloxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79789118
3,3,3-Trifluoro-2-methyl-2-[2-(oxolan-2-yl)ethylamino]propanoic acid
CID 79790343
3,3,3-Trifluoro-2-methyl-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 79791912
2-[[Ethyl(oxolan-2-ylmethyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791913
3,3,3-Trifluoro-2-[(4-hydroxycyclohexyl)carbamoylamino]-2-methylpropanoic acid
CID 79798434
3,3,3-Trifluoro-2-[(2-hydroxycyclohexyl)carbamoylamino]-2-methylpropanoic acid
CID 79800988
3,3,3-Trifluoro-2-methyl-2-(oxolan-2-ylmethylcarbamoylamino)propanoic acid
CID 79801101
3,3,3-Trifluoro-2-methyl-2-(oxolan-3-ylmethylcarbamoylamino)propanoic acid
CID 79801373
3,3,3-Trifluoro-2-methyl-2-[1-(oxolan-2-yl)ethylcarbamoylamino]propanoic acid
CID 79801414

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[2-(oxolan-2-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[2-(oxolan-2-yl)ethylcarbamoylamino]propanoic acid (CID 79801442) is 3,3,3-trifluoro-2-methyl-2-[2-(oxolan-2-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[2-(oxolan-2-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[2-(oxolan-2-yl)ethylcarbamoylamino]propanoic acid is CC(NC(=O)NCCC1CCCO1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[2-(oxolan-2-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is SWGMBALEFFDJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c1-10(8(17)18,11(12,13)14)16-9(19)15-5-4-7-3-2-6-20-7/h7H,2-6H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[2-(oxolan-2-yl)ethylcarbamoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[2-(oxolan-2-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 298.26 g/mol, XLogP of 1.26, 5 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-[2-(oxolan-2-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 79801442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).