tert-butyl 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidine-2-carboxylate

C12H21N3O3 — CID 131036700

IUPACtert-butyl 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)NCCC2C1
InChIInChI=1S/C12H21N3O3/c1-12(2,3)18-11(17)14-6-7-15-9(8-14)4-5-13-10(15)16/h9H,4-8H2,1-3H3,(H,13,16)
InChIKeyFDLSFQJSNYBLEU-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.02
Rot. Bonds

About tert-butyl 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidine-2-carboxylate

tert-butyl 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidine-2-carboxylate (PubChem CID 131036700) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidine-2-carboxylate
PubChem CID131036700
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nametert-butyl 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)NCCC2C1
InChIInChI=1S/C12H21N3O3/c1-12(2,3)18-11(17)14-6-7-15-9(8-14)4-5-13-10(15)16/h9H,4-8H2,1-3H3,(H,13,16)
InChIKeyFDLSFQJSNYBLEU-UHFFFAOYSA-N
XLogP1.02
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidine-2-carboxylate?
The IUPAC name of tert-butyl 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidine-2-carboxylate (CID 131036700) is tert-butyl 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidine-2-carboxylate?
The canonical SMILES for tert-butyl 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidine-2-carboxylate is CC(C)(C)OC(=O)N1CCN2C(=O)NCCC2C1.
What is the InChIKey of tert-butyl 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidine-2-carboxylate?
The InChIKey is FDLSFQJSNYBLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-12(2,3)18-11(17)14-6-7-15-9(8-14)4-5-13-10(15)16/h9H,4-8H2,1-3H3,(H,13,16).
What are the key properties of tert-butyl 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidine-2-carboxylate?
tert-butyl 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidine-2-carboxylate has a molecular weight of 255.32 g/mol, XLogP of 1.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidine-2-carboxylate is sourced from PubChem (CID 131036700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).