tert-butyl (7S,8aS)-7-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carboxylate

C13H22N6O2 — CID 25324792

IUPACtert-butyl (7S,8aS)-7-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[NH+]2C[C@@H](c3nnn[n-]3)C[C@H]2C1
InChIInChI=1S/C13H21N6O2/c1-13(2,3)21-12(20)19-5-4-18-7-9(6-10(18)8-19)11-14-16-17-15-11/h9-10H,4-8H2,1-3H3/q-1/p+1/t9-,10-/m0/s1
InChIKeyCJKYJQVKJTYFNZ-UWVGGRQHSA-O
MW294.36 g/mol
LogP-1.18
Rot. Bonds1

About tert-butyl (7S,8aS)-7-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carboxylate

tert-butyl (7S,8aS)-7-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carboxylate (PubChem CID 25324792) has the molecular formula C13H22N6O2 and a molecular weight of 294.36 g/mol. Its IUPAC name is tert-butyl (7S,8aS)-7-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S,8aS)-7-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carboxylate
PubChem CID25324792
Molecular FormulaC13H22N6O2
Molecular Weight294.36 g/mol
Exact Mass294.18
IUPAC Nametert-butyl (7S,8aS)-7-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[NH+]2C[C@@H](c3nnn[n-]3)C[C@H]2C1
InChIInChI=1S/C13H21N6O2/c1-13(2,3)21-12(20)19-5-4-18-7-9(6-10(18)8-19)11-14-16-17-15-11/h9-10H,4-8H2,1-3H3/q-1/p+1/t9-,10-/m0/s1
InChIKeyCJKYJQVKJTYFNZ-UWVGGRQHSA-O
XLogP-1.18
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (7S,8aS)-7-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S,8aS)-7-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carboxylate?
The IUPAC name of tert-butyl (7S,8aS)-7-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carboxylate (CID 25324792) is tert-butyl (7S,8aS)-7-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carboxylate.
What is the SMILES notation for tert-butyl (7S,8aS)-7-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carboxylate?
The canonical SMILES for tert-butyl (7S,8aS)-7-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carboxylate is CC(C)(C)OC(=O)N1CC[NH+]2C[C@@H](c3nnn[n-]3)C[C@H]2C1.
What is the InChIKey of tert-butyl (7S,8aS)-7-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carboxylate?
The InChIKey is CJKYJQVKJTYFNZ-UWVGGRQHSA-O. The full InChI is InChI=1S/C13H21N6O2/c1-13(2,3)21-12(20)19-5-4-18-7-9(6-10(18)8-19)11-14-16-17-15-11/h9-10H,4-8H2,1-3H3/q-1/p+1/t9-,10-/m0/s1.
What are the key properties of tert-butyl (7S,8aS)-7-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carboxylate?
tert-butyl (7S,8aS)-7-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carboxylate has a molecular weight of 294.36 g/mol, XLogP of -1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S,8aS)-7-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-carboxylate is sourced from PubChem (CID 25324792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).