methyl 2-amino-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate

C8H13FN4O2 — CID 71272798

IUPACmethyl 2-amino-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate
SMILESCOC(=O)C(N)Cc1cn(CCF)nn1
InChIInChI=1S/C8H13FN4O2/c1-15-8(14)7(10)4-6-5-13(3-2-9)12-11-6/h5,7H,2-4,10H2,1H3
InChIKeyOPDUMDDRKKPOLS-UHFFFAOYSA-N
MW216.22 g/mol
LogP-0.71
Rot. Bonds5

About methyl 2-amino-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate

methyl 2-amino-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate (PubChem CID 71272798) has the molecular formula C8H13FN4O2 and a molecular weight of 216.22 g/mol. Its IUPAC name is methyl 2-amino-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate
PubChem CID71272798
Molecular FormulaC8H13FN4O2
Molecular Weight216.22 g/mol
Exact Mass216.10
IUPAC Namemethyl 2-amino-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate
SMILESCOC(=O)C(N)Cc1cn(CCF)nn1
InChIInChI=1S/C8H13FN4O2/c1-15-8(14)7(10)4-6-5-13(3-2-9)12-11-6/h5,7H,2-4,10H2,1H3
InChIKeyOPDUMDDRKKPOLS-UHFFFAOYSA-N
XLogP-0.71
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate?
The IUPAC name of methyl 2-amino-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate (CID 71272798) is methyl 2-amino-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate?
The canonical SMILES for methyl 2-amino-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate is COC(=O)C(N)Cc1cn(CCF)nn1.
What is the InChIKey of methyl 2-amino-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate?
The InChIKey is OPDUMDDRKKPOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN4O2/c1-15-8(14)7(10)4-6-5-13(3-2-9)12-11-6/h5,7H,2-4,10H2,1H3.
What are the key properties of methyl 2-amino-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate?
methyl 2-amino-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate has a molecular weight of 216.22 g/mol, XLogP of -0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[1-(2-fluoroethyl)triazol-4-yl]propanoate is sourced from PubChem (CID 71272798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).