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

C12H20N4O4 — CID 162406951

IUPACmethyl (2R)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate
SMILESCOC(=O)[C@@H](C)n1nncc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H20N4O4/c1-8(10(17)19-5)16-9(7-14-15-16)6-13-11(18)20-12(2,3)4/h7-8H,6H2,1-5H3,(H,13,18)/t8-/m1/s1
InChIKeySHYISPLSTHRXSU-MRVPVSSYSA-N
MW284.32 g/mol
LogP1.04
Rot. Bonds4

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

methyl (2R)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate (PubChem CID 162406951) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is methyl (2R)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate
PubChem CID162406951
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Namemethyl (2R)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate
SMILESCOC(=O)[C@@H](C)n1nncc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H20N4O4/c1-8(10(17)19-5)16-9(7-14-15-16)6-13-11(18)20-12(2,3)4/h7-8H,6H2,1-5H3,(H,13,18)/t8-/m1/s1
InChIKeySHYISPLSTHRXSU-MRVPVSSYSA-N
XLogP1.04
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate?
The IUPAC name of methyl (2R)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate (CID 162406951) is methyl (2R)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate is COC(=O)[C@@H](C)n1nncc1CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate?
The InChIKey is SHYISPLSTHRXSU-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-8(10(17)19-5)16-9(7-14-15-16)6-13-11(18)20-12(2,3)4/h7-8H,6H2,1-5H3,(H,13,18)/t8-/m1/s1.
What are the key properties of methyl (2R)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate?
methyl (2R)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate has a molecular weight of 284.32 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate is sourced from PubChem (CID 162406951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).