tert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-9-oxo-1,3,4,8-tetrahydropyrazino[1,2-a]pyrazine-2-carboxylate

C15H24ClN5O3 — CID 170384653

IUPACtert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-9-oxo-1,3,4,8-tetrahydropyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(/C=C(\N)Cl)=C(N)NC(=O)C2(C)C1
InChIInChI=1S/C15H24ClN5O3/c1-14(2,3)24-13(23)20-5-6-21-9(7-10(16)17)11(18)19-12(22)15(21,4)8-20/h7H,5-6,8,17-18H2,1-4H3,(H,19,22)/b10-7-
InChIKeyLSHFJDJDOHDLNQ-YFHOEESVSA-N
MW357.84 g/mol
LogP0.59
Rot. Bonds1

About tert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-9-oxo-1,3,4,8-tetrahydropyrazino[1,2-a]pyrazine-2-carboxylate

tert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-9-oxo-1,3,4,8-tetrahydropyrazino[1,2-a]pyrazine-2-carboxylate (PubChem CID 170384653) has the molecular formula C15H24ClN5O3 and a molecular weight of 357.84 g/mol. Its IUPAC name is tert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-9-oxo-1,3,4,8-tetrahydropyrazino[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-9-oxo-1,3,4,8-tetrahydropyrazino[1,2-a]pyrazine-2-carboxylate
PubChem CID170384653
Molecular FormulaC15H24ClN5O3
Molecular Weight357.84 g/mol
Exact Mass357.16
IUPAC Nametert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-9-oxo-1,3,4,8-tetrahydropyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(/C=C(\N)Cl)=C(N)NC(=O)C2(C)C1
InChIInChI=1S/C15H24ClN5O3/c1-14(2,3)24-13(23)20-5-6-21-9(7-10(16)17)11(18)19-12(22)15(21,4)8-20/h7H,5-6,8,17-18H2,1-4H3,(H,19,22)/b10-7-
InChIKeyLSHFJDJDOHDLNQ-YFHOEESVSA-N
XLogP0.59
TPSA113.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-9-oxo-1,3,4,8-tetrahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-9-oxo-1,3,4,8-tetrahydropyrazino[1,2-a]pyrazine-2-carboxylate (CID 170384653) is tert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-9-oxo-1,3,4,8-tetrahydropyrazino[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-9-oxo-1,3,4,8-tetrahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-9-oxo-1,3,4,8-tetrahydropyrazino[1,2-a]pyrazine-2-carboxylate is CC(C)(C)OC(=O)N1CCN2C(/C=C(\N)Cl)=C(N)NC(=O)C2(C)C1.
What is the InChIKey of tert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-9-oxo-1,3,4,8-tetrahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The InChIKey is LSHFJDJDOHDLNQ-YFHOEESVSA-N. The full InChI is InChI=1S/C15H24ClN5O3/c1-14(2,3)24-13(23)20-5-6-21-9(7-10(16)17)11(18)19-12(22)15(21,4)8-20/h7H,5-6,8,17-18H2,1-4H3,(H,19,22)/b10-7-.
What are the key properties of tert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-9-oxo-1,3,4,8-tetrahydropyrazino[1,2-a]pyrazine-2-carboxylate?
tert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-9-oxo-1,3,4,8-tetrahydropyrazino[1,2-a]pyrazine-2-carboxylate has a molecular weight of 357.84 g/mol, XLogP of 0.59, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-9-oxo-1,3,4,8-tetrahydropyrazino[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 170384653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).