tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate

C12H21N3O3 — CID 97111995

IUPACtert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2CCNC(=O)[C@H]2C1
InChIInChI=1S/C12H21N3O3/c1-12(2,3)18-11(17)15-7-6-14-5-4-13-10(16)9(14)8-15/h9H,4-8H2,1-3H3,(H,13,16)/t9-/m1/s1
InChIKeyWBICUXWLVLRGDT-SECBINFHSA-N
MW255.32 g/mol
LogP0.04
Rot. Bonds

About tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate

tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate (PubChem CID 97111995) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
PubChem CID97111995
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nametert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2CCNC(=O)[C@H]2C1
InChIInChI=1S/C12H21N3O3/c1-12(2,3)18-11(17)15-7-6-14-5-4-13-10(16)9(14)8-15/h9H,4-8H2,1-3H3,(H,13,16)/t9-/m1/s1
InChIKeyWBICUXWLVLRGDT-SECBINFHSA-N
XLogP0.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate with MolForge

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Related Compounds

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2-O-tert-butyl 7-O-methyl 8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxylate
CID 86680441
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tert-butyl (7R)-15-amino-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-triene-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate (CID 97111995) is tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate is CC(C)(C)OC(=O)N1CCN2CCNC(=O)[C@H]2C1.
What is the InChIKey of tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?
The InChIKey is WBICUXWLVLRGDT-SECBINFHSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-12(2,3)18-11(17)15-7-6-14-5-4-13-10(16)9(14)8-15/h9H,4-8H2,1-3H3,(H,13,16)/t9-/m1/s1.
What are the key properties of tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?
tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate has a molecular weight of 255.32 g/mol, XLogP of 0.04, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 97111995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).