tert-butyl 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoate

C13H20F3NO5 — CID 155341204

IUPACtert-butyl 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCCOC(=O)C(=O)N(CCC(=O)OC(C)(C)C)CC(F)(F)F
InChIInChI=1S/C13H20F3NO5/c1-5-21-11(20)10(19)17(8-13(14,15)16)7-6-9(18)22-12(2,3)4/h5-8H2,1-4H3
InChIKeyFSLIUVBNVGYGEH-UHFFFAOYSA-N
MW327.30 g/mol
LogP1.67
Rot. Bonds5

About tert-butyl 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoate

tert-butyl 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 155341204) has the molecular formula C13H20F3NO5 and a molecular weight of 327.30 g/mol. Its IUPAC name is tert-butyl 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID155341204
Molecular FormulaC13H20F3NO5
Molecular Weight327.30 g/mol
Exact Mass327.13
IUPAC Nametert-butyl 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCCOC(=O)C(=O)N(CCC(=O)OC(C)(C)C)CC(F)(F)F
InChIInChI=1S/C13H20F3NO5/c1-5-21-11(20)10(19)17(8-13(14,15)16)7-6-9(18)22-12(2,3)4/h5-8H2,1-4H3
InChIKeyFSLIUVBNVGYGEH-UHFFFAOYSA-N
XLogP1.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl [(3-hydroxypropyl)-trifluoroacetylamino]acetate
CID 85812908
3-[(2-Ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoic acid
CID 155340816
1-Methoxybutane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate
CID 169114215
1-Ethoxypropane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate
CID 169114284
Methyl 3-[(2-ethoxyacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 60794009
Methyl 3-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 60795256
Ethyl 2-oxo-2-[propyl(2,2,2-trifluoroethyl)amino]acetate
CID 61607439
Ethyl 2-[methyl(3,3,3-trifluoropropyl)amino]-2-oxoacetate
CID 65531823
Methyl 2-[propan-2-yl-[2-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate
CID 78883817
Ethyl 3-[2-methoxyethyl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 84347804
3-[2-Methylpropyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid
CID 86812812
Methyl 3-[ethyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoate
CID 86824653

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of tert-butyl 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoate (CID 155341204) is tert-butyl 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for tert-butyl 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for tert-butyl 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoate is CCOC(=O)C(=O)N(CCC(=O)OC(C)(C)C)CC(F)(F)F.
What is the InChIKey of tert-butyl 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is FSLIUVBNVGYGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO5/c1-5-21-11(20)10(19)17(8-13(14,15)16)7-6-9(18)22-12(2,3)4/h5-8H2,1-4H3.
What are the key properties of tert-butyl 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoate?
tert-butyl 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 327.30 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 155341204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).