methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetate

C11H18N4O4 — CID 122221616

IUPACmethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1nncc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H18N4O4/c1-11(2,3)19-10(17)12-5-8-6-13-14-15(8)7-9(16)18-4/h6H,5,7H2,1-4H3,(H,12,17)
InChIKeyANJAWQNCBDWMLF-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.48
Rot. Bonds4

About methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetate

methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetate (PubChem CID 122221616) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetate
PubChem CID122221616
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Namemethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1nncc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H18N4O4/c1-11(2,3)19-10(17)12-5-8-6-13-14-15(8)7-9(16)18-4/h6H,5,7H2,1-4H3,(H,12,17)
InChIKeyANJAWQNCBDWMLF-UHFFFAOYSA-N
XLogP0.48
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetate (CID 122221616) is methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetate is COC(=O)Cn1nncc1CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetate?
The InChIKey is ANJAWQNCBDWMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-11(2,3)19-10(17)12-5-8-6-13-14-15(8)7-9(16)18-4/h6H,5,7H2,1-4H3,(H,12,17).
What are the key properties of methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetate?
methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetate has a molecular weight of 270.29 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetate is sourced from PubChem (CID 122221616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).