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

C13H21FN4O4 — CID 59561734

IUPACmethyl 3-[1-(2-fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1cn(CCF)nn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21FN4O4/c1-13(2,3)22-12(20)15-10(11(19)21-4)7-9-8-18(6-5-14)17-16-9/h8,10H,5-7H2,1-4H3,(H,15,20)
InChIKeyUZROMVURTXDLCJ-UHFFFAOYSA-N
MW316.33 g/mol
LogP0.86
Rot. Bonds6

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

methyl 3-[1-(2-fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 59561734) has the molecular formula C13H21FN4O4 and a molecular weight of 316.33 g/mol. Its IUPAC name is methyl 3-[1-(2-fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(2-fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID59561734
Molecular FormulaC13H21FN4O4
Molecular Weight316.33 g/mol
Exact Mass316.15
IUPAC Namemethyl 3-[1-(2-fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1cn(CCF)nn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21FN4O4/c1-13(2,3)22-12(20)15-10(11(19)21-4)7-9-8-18(6-5-14)17-16-9/h8,10H,5-7H2,1-4H3,(H,15,20)
InChIKeyUZROMVURTXDLCJ-UHFFFAOYSA-N
XLogP0.86
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-[1-(2-fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 59561734) is methyl 3-[1-(2-fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-[1-(2-fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-[1-(2-fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1cn(CCF)nn1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[1-(2-fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is UZROMVURTXDLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4O4/c1-13(2,3)22-12(20)15-10(11(19)21-4)7-9-8-18(6-5-14)17-16-9/h8,10H,5-7H2,1-4H3,(H,15,20).
What are the key properties of methyl 3-[1-(2-fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-[1-(2-fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 316.33 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 59561734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).