methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetate

C12H19N3O4 — CID 67049576

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)c1ccn(C)n1
InChIInChI=1S/C12H19N3O4/c1-12(2,3)19-11(17)13-9(10(16)18-5)8-6-7-15(4)14-8/h6-7,9H,1-5H3,(H,13,17)
InChIKeyBJESCIIIGHNQKT-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.16
Rot. Bonds3

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetate (PubChem CID 67049576) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetate
PubChem CID67049576
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)c1ccn(C)n1
InChIInChI=1S/C12H19N3O4/c1-12(2,3)19-11(17)13-9(10(16)18-5)8-6-7-15(4)14-8/h6-7,9H,1-5H3,(H,13,17)
InChIKeyBJESCIIIGHNQKT-UHFFFAOYSA-N
XLogP1.16
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetate (CID 67049576) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetate is COC(=O)C(NC(=O)OC(C)(C)C)c1ccn(C)n1.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetate?
The InChIKey is BJESCIIIGHNQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-12(2,3)19-11(17)13-9(10(16)18-5)8-6-7-15(4)14-8/h6-7,9H,1-5H3,(H,13,17).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetate has a molecular weight of 269.30 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrazol-3-yl)acetate is sourced from PubChem (CID 67049576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).