tert-butyl 9a-(aminomethyl)-6-oxo-3,4,7,9-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate

C13H23N3O4 — CID 155820576

IUPACtert-butyl 9a-(aminomethyl)-6-oxo-3,4,7,9-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N2CCOCC2(CN)C1
InChIInChI=1S/C13H23N3O4/c1-12(2,3)20-11(18)15-6-10(17)16-4-5-19-9-13(16,7-14)8-15/h4-9,14H2,1-3H3
InChIKeyIBJZTCDZHYEAPT-UHFFFAOYSA-N
MW285.34 g/mol
LogP-0.21
Rot. Bonds1

About tert-butyl 9a-(aminomethyl)-6-oxo-3,4,7,9-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate

tert-butyl 9a-(aminomethyl)-6-oxo-3,4,7,9-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate (PubChem CID 155820576) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is tert-butyl 9a-(aminomethyl)-6-oxo-3,4,7,9-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 9a-(aminomethyl)-6-oxo-3,4,7,9-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
PubChem CID155820576
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Nametert-butyl 9a-(aminomethyl)-6-oxo-3,4,7,9-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N2CCOCC2(CN)C1
InChIInChI=1S/C13H23N3O4/c1-12(2,3)20-11(18)15-6-10(17)16-4-5-19-9-13(16,7-14)8-15/h4-9,14H2,1-3H3
InChIKeyIBJZTCDZHYEAPT-UHFFFAOYSA-N
XLogP-0.21
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 9a-(aminomethyl)-6-oxo-3,4,7,9-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9a-(aminomethyl)-6-oxo-3,4,7,9-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate?
The IUPAC name of tert-butyl 9a-(aminomethyl)-6-oxo-3,4,7,9-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate (CID 155820576) is tert-butyl 9a-(aminomethyl)-6-oxo-3,4,7,9-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate.
What is the SMILES notation for tert-butyl 9a-(aminomethyl)-6-oxo-3,4,7,9-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate?
The canonical SMILES for tert-butyl 9a-(aminomethyl)-6-oxo-3,4,7,9-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate is CC(C)(C)OC(=O)N1CC(=O)N2CCOCC2(CN)C1.
What is the InChIKey of tert-butyl 9a-(aminomethyl)-6-oxo-3,4,7,9-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate?
The InChIKey is IBJZTCDZHYEAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-12(2,3)20-11(18)15-6-10(17)16-4-5-19-9-13(16,7-14)8-15/h4-9,14H2,1-3H3.
What are the key properties of tert-butyl 9a-(aminomethyl)-6-oxo-3,4,7,9-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate?
tert-butyl 9a-(aminomethyl)-6-oxo-3,4,7,9-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate has a molecular weight of 285.34 g/mol, XLogP of -0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9a-(aminomethyl)-6-oxo-3,4,7,9-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate is sourced from PubChem (CID 155820576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).