ethyl 2-acetamido-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate

C11H17FN4O3 — CID 90056870

IUPACethyl 2-acetamido-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate
SMILESCCOC(=O)C(Cc1cn(CCF)nn1)NC(C)=O
InChIInChI=1S/C11H17FN4O3/c1-3-19-11(18)10(13-8(2)17)6-9-7-16(5-4-12)15-14-9/h7,10H,3-6H2,1-2H3,(H,13,17)
InChIKeyZZYHTGHUMUZMNI-UHFFFAOYSA-N
MW272.28 g/mol
LogP-0.14
Rot. Bonds7

About ethyl 2-acetamido-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate

ethyl 2-acetamido-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate (PubChem CID 90056870) has the molecular formula C11H17FN4O3 and a molecular weight of 272.28 g/mol. Its IUPAC name is ethyl 2-acetamido-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate
PubChem CID90056870
Molecular FormulaC11H17FN4O3
Molecular Weight272.28 g/mol
Exact Mass272.13
IUPAC Nameethyl 2-acetamido-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate
SMILESCCOC(=O)C(Cc1cn(CCF)nn1)NC(C)=O
InChIInChI=1S/C11H17FN4O3/c1-3-19-11(18)10(13-8(2)17)6-9-7-16(5-4-12)15-14-9/h7,10H,3-6H2,1-2H3,(H,13,17)
InChIKeyZZYHTGHUMUZMNI-UHFFFAOYSA-N
XLogP-0.14
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate?
The IUPAC name of ethyl 2-acetamido-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate (CID 90056870) is ethyl 2-acetamido-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate.
What is the SMILES notation for ethyl 2-acetamido-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate?
The canonical SMILES for ethyl 2-acetamido-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate is CCOC(=O)C(Cc1cn(CCF)nn1)NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate?
The InChIKey is ZZYHTGHUMUZMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN4O3/c1-3-19-11(18)10(13-8(2)17)6-9-7-16(5-4-12)15-14-9/h7,10H,3-6H2,1-2H3,(H,13,17).
What are the key properties of ethyl 2-acetamido-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate?
ethyl 2-acetamido-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate has a molecular weight of 272.28 g/mol, XLogP of -0.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate is sourced from PubChem (CID 90056870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).