N'-tert-butyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide

C12H22N4O — CID 82862659

IUPACN'-tert-butyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide
SMILESCC(C)(C)/N=C(\N)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C12H22N4O/c1-12(2,3)14-11(13)15-6-7-16-9(8-15)4-5-10(16)17/h9H,4-8H2,1-3H3,(H2,13,14)
InChIKeyKOUGNBJXPORWQG-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.41
Rot. Bonds

About N'-tert-butyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide

N'-tert-butyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide (PubChem CID 82862659) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is N'-tert-butyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide.

Molecular Properties

Compound NameN'-tert-butyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide
PubChem CID82862659
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC NameN'-tert-butyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide
SMILESCC(C)(C)/N=C(\N)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C12H22N4O/c1-12(2,3)14-11(13)15-6-7-16-9(8-15)4-5-10(16)17/h9H,4-8H2,1-3H3,(H2,13,14)
InChIKeyKOUGNBJXPORWQG-UHFFFAOYSA-N
XLogP0.41
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide?
The IUPAC name of N'-tert-butyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide (CID 82862659) is N'-tert-butyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide.
What is the SMILES notation for N'-tert-butyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide?
The canonical SMILES for N'-tert-butyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide is CC(C)(C)/N=C(\N)N1CCN2C(=O)CCC2C1.
What is the InChIKey of N'-tert-butyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide?
The InChIKey is KOUGNBJXPORWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-12(2,3)14-11(13)15-6-7-16-9(8-15)4-5-10(16)17/h9H,4-8H2,1-3H3,(H2,13,14).
What are the key properties of N'-tert-butyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide?
N'-tert-butyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide has a molecular weight of 238.33 g/mol, XLogP of 0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide is sourced from PubChem (CID 82862659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).