3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoic acid

C9H12F3NO5 — CID 155340816

IUPAC3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoic acid
SMILESCCOC(=O)C(=O)N(CCC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H12F3NO5/c1-2-18-8(17)7(16)13(4-3-6(14)15)5-9(10,11)12/h2-5H2,1H3,(H,14,15)
InChIKeyYKDATZGSFHCWMO-UHFFFAOYSA-N
MW271.19 g/mol
LogP0.42
Rot. Bonds5

About 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoic acid

3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoic acid (PubChem CID 155340816) has the molecular formula C9H12F3NO5 and a molecular weight of 271.19 g/mol. Its IUPAC name is 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoic acid
PubChem CID155340816
Molecular FormulaC9H12F3NO5
Molecular Weight271.19 g/mol
Exact Mass271.07
IUPAC Name3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoic acid
SMILESCCOC(=O)C(=O)N(CCC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H12F3NO5/c1-2-18-8(17)7(16)13(4-3-6(14)15)5-9(10,11)12/h2-5H2,1H3,(H,14,15)
InChIKeyYKDATZGSFHCWMO-UHFFFAOYSA-N
XLogP0.42
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-propionic acid dipropylcarbamoylmethyl ester trifluoroacetate
CID 86663346
2-[Ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoic acid
CID 87708113
3-[(2-Ethoxy-2,2-difluoroacetyl)amino]propanoic acid
CID 89126191
2-[2-[Methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethoxy]acetic acid
CID 130266771
Tert-butyl 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 155341204
2-[Methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 43356205
2-[Ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 54901511
Methyl 3-[(2-ethoxyacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 60794009
Methyl 3-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 60795256
2-[2-[3-Ethoxypropyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]acetic acid
CID 61327104
2-[2-[(3-Methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]acetic acid
CID 61327678
2-[2-Methoxyethyl(3,3,3-trifluoropropanoyl)amino]acetic acid
CID 61534703

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoic acid?
The IUPAC name of 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoic acid (CID 155340816) is 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoic acid?
The canonical SMILES for 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoic acid is CCOC(=O)C(=O)N(CCC(=O)O)CC(F)(F)F.
What is the InChIKey of 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoic acid?
The InChIKey is YKDATZGSFHCWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO5/c1-2-18-8(17)7(16)13(4-3-6(14)15)5-9(10,11)12/h2-5H2,1H3,(H,14,15).
What are the key properties of 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoic acid?
3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoic acid has a molecular weight of 271.19 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoic acid is sourced from PubChem (CID 155340816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).