3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid

C7H10F3NO4 — CID 61170989

IUPAC3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)OCC(F)(F)F
InChIInChI=1S/C7H10F3NO4/c1-11(3-2-5(12)13)6(14)15-4-7(8,9)10/h2-4H2,1H3,(H,12,13)
InChIKeyBSMXXYMNLUVOFC-UHFFFAOYSA-N
MW229.15 g/mol
LogP1.09
Rot. Bonds4

About 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid

3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid (PubChem CID 61170989) has the molecular formula C7H10F3NO4 and a molecular weight of 229.15 g/mol. Its IUPAC name is 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid
PubChem CID61170989
Molecular FormulaC7H10F3NO4
Molecular Weight229.15 g/mol
Exact Mass229.06
IUPAC Name3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)OCC(F)(F)F
InChIInChI=1S/C7H10F3NO4/c1-11(3-2-5(12)13)6(14)15-4-7(8,9)10/h2-4H2,1H3,(H,12,13)
InChIKeyBSMXXYMNLUVOFC-UHFFFAOYSA-N
XLogP1.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.15
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-Formyl-N-methylamino)-2-(trifluoromethyl)propanoic acid
CID 16217701
3-(2,2,2-trifluoro-N-methylacetamido)propanoic acid
CID 61000945
3-[Methyl(3,3,3-trifluoropropanoyl)amino]propanoic acid
CID 60988390
3-[Methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
CID 60989648
3-(N-ethyl-2,2,2-trifluoroacetamido)propanoic acid
CID 61006786
3-[Cyclopropyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid
CID 61169425
3-[Propan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid
CID 61170207
3-[Tert-butyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid
CID 61170209
3-[Ethyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid
CID 61171180
2-Methyl-3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid
CID 61599242
Methyl 3-[ethoxycarbonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 62354149
Ethyl 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate
CID 62734664

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid?
The IUPAC name of 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid (CID 61170989) is 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid is CN(CCC(=O)O)C(=O)OCC(F)(F)F.
What is the InChIKey of 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid?
The InChIKey is BSMXXYMNLUVOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO4/c1-11(3-2-5(12)13)6(14)15-4-7(8,9)10/h2-4H2,1H3,(H,12,13).
What are the key properties of 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid?
3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid has a molecular weight of 229.15 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 61170989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).