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

C19H29N3O2 — CID 118992843

IUPACtert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2CCN(Cc3ccccc3)CC2C1
InChIInChI=1S/C19H29N3O2/c1-19(2,3)24-18(23)22-12-11-21-10-9-20(14-17(21)15-22)13-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3
InChIKeyXSCHDBQKCSFSEA-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.42
Rot. Bonds2

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

tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate (PubChem CID 118992843) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
PubChem CID118992843
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Nametert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2CCN(Cc3ccccc3)CC2C1
InChIInChI=1S/C19H29N3O2/c1-19(2,3)24-18(23)22-12-11-21-10-9-20(14-17(21)15-22)13-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3
InChIKeyXSCHDBQKCSFSEA-UHFFFAOYSA-N
XLogP2.42
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate (CID 118992843) is tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate is CC(C)(C)OC(=O)N1CCN2CCN(Cc3ccccc3)CC2C1.
What is the InChIKey of tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?
The InChIKey is XSCHDBQKCSFSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-19(2,3)24-18(23)22-12-11-21-10-9-20(14-17(21)15-22)13-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3.
What are the key properties of tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?
tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 118992843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).