methyl 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-methylbutanoate

C13H19N3O4 — CID 90537289

IUPACmethyl 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cnn2c1OCCC2)C(C)C
InChIInChI=1S/C13H19N3O4/c1-8(2)10(13(18)19-3)15-11(17)9-7-14-16-5-4-6-20-12(9)16/h7-8,10H,4-6H2,1-3H3,(H,15,17)
InChIKeyPCCBNKLUQMMAGZ-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.59
Rot. Bonds4

About methyl 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-methylbutanoate

methyl 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-methylbutanoate (PubChem CID 90537289) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-methylbutanoate
PubChem CID90537289
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Namemethyl 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cnn2c1OCCC2)C(C)C
InChIInChI=1S/C13H19N3O4/c1-8(2)10(13(18)19-3)15-11(17)9-7-14-16-5-4-6-20-12(9)16/h7-8,10H,4-6H2,1-3H3,(H,15,17)
InChIKeyPCCBNKLUQMMAGZ-UHFFFAOYSA-N
XLogP0.59
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-methylbutanoate?
The IUPAC name of methyl 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-methylbutanoate (CID 90537289) is methyl 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-methylbutanoate?
The canonical SMILES for methyl 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-methylbutanoate is COC(=O)C(NC(=O)c1cnn2c1OCCC2)C(C)C.
What is the InChIKey of methyl 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-methylbutanoate?
The InChIKey is PCCBNKLUQMMAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8(2)10(13(18)19-3)15-11(17)9-7-14-16-5-4-6-20-12(9)16/h7-8,10H,4-6H2,1-3H3,(H,15,17).
What are the key properties of methyl 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-methylbutanoate?
methyl 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-methylbutanoate has a molecular weight of 281.31 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 90537289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).