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

C15H26ClN5O2 — CID 166888518

IUPACtert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(/C=C(\N)Cl)=C(N)NCC2(C)C1
InChIInChI=1S/C15H26ClN5O2/c1-14(2,3)23-13(22)20-5-6-21-10(7-11(16)17)12(18)19-8-15(21,4)9-20/h7,19H,5-6,8-9,17-18H2,1-4H3/b11-7-
InChIKeyJAGIZVUUAFKLEA-XFFZJAGNSA-N
MW343.86 g/mol
LogP1.07
Rot. Bonds1

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

tert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate (PubChem CID 166888518) has the molecular formula C15H26ClN5O2 and a molecular weight of 343.86 g/mol. Its IUPAC name is tert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
PubChem CID166888518
Molecular FormulaC15H26ClN5O2
Molecular Weight343.86 g/mol
Exact Mass343.18
IUPAC Nametert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(/C=C(\N)Cl)=C(N)NCC2(C)C1
InChIInChI=1S/C15H26ClN5O2/c1-14(2,3)23-13(22)20-5-6-21-10(7-11(16)17)12(18)19-8-15(21,4)9-20/h7,19H,5-6,8-9,17-18H2,1-4H3/b11-7-
InChIKeyJAGIZVUUAFKLEA-XFFZJAGNSA-N
XLogP1.07
TPSA96.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 51.07
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-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate (CID 166888518) is tert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate is CC(C)(C)OC(=O)N1CCN2C(/C=C(\N)Cl)=C(N)NCC2(C)C1.
What is the InChIKey of tert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?
The InChIKey is JAGIZVUUAFKLEA-XFFZJAGNSA-N. The full InChI is InChI=1S/C15H26ClN5O2/c1-14(2,3)23-13(22)20-5-6-21-10(7-11(16)17)12(18)19-8-15(21,4)9-20/h7,19H,5-6,8-9,17-18H2,1-4H3/b11-7-.
What are the key properties of tert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?
tert-butyl 7-amino-6-[(E)-2-amino-2-chloroethenyl]-9a-methyl-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate has a molecular weight of 343.86 g/mol, XLogP of 1.07, 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-3,4,8,9-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 166888518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).