2,2,2-trifluoroethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C11H18F3NO4 — CID 11832991

IUPAC2,2,2-trifluoroethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCN(CCC(=O)OCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C11H18F3NO4/c1-10(2,3)19-9(17)15(4)6-5-8(16)18-7-11(12,13)14/h5-7H2,1-4H3
InChIKeyAJIPPRXDWYTKCG-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.35
Rot. Bonds4

About 2,2,2-trifluoroethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

2,2,2-trifluoroethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 11832991) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID11832991
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Name2,2,2-trifluoroethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCN(CCC(=O)OCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C11H18F3NO4/c1-10(2,3)19-9(17)15(4)6-5-8(16)18-7-11(12,13)14/h5-7H2,1-4H3
InChIKeyAJIPPRXDWYTKCG-UHFFFAOYSA-N
XLogP2.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 11832991) is 2,2,2-trifluoroethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CN(CCC(=O)OCC(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of 2,2,2-trifluoroethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is AJIPPRXDWYTKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-10(2,3)19-9(17)15(4)6-5-8(16)18-7-11(12,13)14/h5-7H2,1-4H3.
What are the key properties of 2,2,2-trifluoroethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
2,2,2-trifluoroethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 285.26 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 11832991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).