methyl 3-[ethoxycarbonyl(2,2,2-trifluoroethyl)amino]propanoate

C9H14F3NO4 — CID 62354149

IUPACmethyl 3-[ethoxycarbonyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCCOC(=O)N(CCC(=O)OC)CC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-3-17-8(15)13(6-9(10,11)12)5-4-7(14)16-2/h3-6H2,1-2H3
InChIKeyIKIIYRFQMOUUTJ-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.57
Rot. Bonds5

About methyl 3-[ethoxycarbonyl(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[ethoxycarbonyl(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 62354149) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is methyl 3-[ethoxycarbonyl(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[ethoxycarbonyl(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID62354149
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Namemethyl 3-[ethoxycarbonyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCCOC(=O)N(CCC(=O)OC)CC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-3-17-8(15)13(6-9(10,11)12)5-4-7(14)16-2/h3-6H2,1-2H3
InChIKeyIKIIYRFQMOUUTJ-UHFFFAOYSA-N
XLogP1.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethoxycarbonyl(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[ethoxycarbonyl(2,2,2-trifluoroethyl)amino]propanoate (CID 62354149) is methyl 3-[ethoxycarbonyl(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[ethoxycarbonyl(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[ethoxycarbonyl(2,2,2-trifluoroethyl)amino]propanoate is CCOC(=O)N(CCC(=O)OC)CC(F)(F)F.
What is the InChIKey of methyl 3-[ethoxycarbonyl(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is IKIIYRFQMOUUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-3-17-8(15)13(6-9(10,11)12)5-4-7(14)16-2/h3-6H2,1-2H3.
What are the key properties of methyl 3-[ethoxycarbonyl(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[ethoxycarbonyl(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 257.21 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethoxycarbonyl(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 62354149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).