ethyl 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate

C9H14F3NO4 — CID 62734664

IUPACethyl 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-3-16-7(14)4-5-13(2)8(15)17-6-9(10,11)12/h3-6H2,1-2H3
InChIKeyHXTUOJFTCSIKGG-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.57
Rot. Bonds5

About ethyl 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate

ethyl 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate (PubChem CID 62734664) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is ethyl 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate
PubChem CID62734664
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Nameethyl 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-3-16-7(14)4-5-13(2)8(15)17-6-9(10,11)12/h3-6H2,1-2H3
InChIKeyHXTUOJFTCSIKGG-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 ethyl 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate?
The IUPAC name of ethyl 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate (CID 62734664) is ethyl 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate?
The canonical SMILES for ethyl 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate is CCOC(=O)CCN(C)C(=O)OCC(F)(F)F.
What is the InChIKey of ethyl 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate?
The InChIKey is HXTUOJFTCSIKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-3-16-7(14)4-5-13(2)8(15)17-6-9(10,11)12/h3-6H2,1-2H3.
What are the key properties of ethyl 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate?
ethyl 3-[methyl(2,2,2-trifluoroethoxycarbonyl)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 ethyl 3-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoate is sourced from PubChem (CID 62734664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).