2-O-tert-butyl 7-O-methyl 8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxylate

C14H22N2O5 — CID 86680441

IUPAC2-O-tert-butyl 7-O-methyl 8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxylate
SMILESCOC(=O)C1CN2CCN(C(=O)OC(C)(C)C)CC2C1=O
InChIInChI=1S/C14H22N2O5/c1-14(2,3)21-13(19)16-6-5-15-7-9(12(18)20-4)11(17)10(15)8-16/h9-10H,5-8H2,1-4H3
InChIKeyDIOJCEWFGYXDJR-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.28
Rot. Bonds1

About 2-O-tert-butyl 7-O-methyl 8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxylate

2-O-tert-butyl 7-O-methyl 8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxylate (PubChem CID 86680441) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-O-tert-butyl 7-O-methyl 8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 7-O-methyl 8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxylate
PubChem CID86680441
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name2-O-tert-butyl 7-O-methyl 8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxylate
SMILESCOC(=O)C1CN2CCN(C(=O)OC(C)(C)C)CC2C1=O
InChIInChI=1S/C14H22N2O5/c1-14(2,3)21-13(19)16-6-5-15-7-9(12(18)20-4)11(17)10(15)8-16/h9-10H,5-8H2,1-4H3
InChIKeyDIOJCEWFGYXDJR-UHFFFAOYSA-N
XLogP0.28
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (8aR)-8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
CID 129371606
tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 97111995
1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate
CID 97032423
1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate
CID 83670924
tert-butyl (9aS)-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate
CID 86336489
tert-butyl (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 118525644
1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate
CID 124705348
8-O-tert-butyl 4-O-methyl 2-methyl-3-oxo-1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate
CID 176829931
1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate
CID 59216628
1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
CID 57362699
1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate
CID 171493307
methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-3-carboxylate
CID 70943313

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 7-O-methyl 8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxylate?
The IUPAC name of 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) is 2-O-tert-butyl 7-O-methyl 8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 7-O-methyl 8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 7-O-methyl 8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxylate is COC(=O)C1CN2CCN(C(=O)OC(C)(C)C)CC2C1=O.
What is the InChIKey of 2-O-tert-butyl 7-O-methyl 8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxylate?
The InChIKey is DIOJCEWFGYXDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-14(2,3)21-13(19)16-6-5-15-7-9(12(18)20-4)11(17)10(15)8-16/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-O-tert-butyl 7-O-methyl 8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxylate?
2-O-tert-butyl 7-O-methyl 8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxylate has a molecular weight of 298.34 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 7-O-methyl 8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2,7-dicarboxylate is sourced from PubChem (CID 86680441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).