methyl (3S,9aR)-2-acetyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3-carboxylate

C12H20N2O3 — CID 135038306

IUPACmethyl (3S,9aR)-2-acetyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN2CCCC[C@@H]2CN1C(C)=O
InChIInChI=1S/C12H20N2O3/c1-9(15)14-7-10-5-3-4-6-13(10)8-11(14)12(16)17-2/h10-11H,3-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyXLJYQJGFAATOBM-MNOVXSKESA-N
MW240.30 g/mol
LogP0.24
Rot. Bonds1

About methyl (3S,9aR)-2-acetyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3-carboxylate

methyl (3S,9aR)-2-acetyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3-carboxylate (PubChem CID 135038306) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (3S,9aR)-2-acetyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,9aR)-2-acetyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3-carboxylate
PubChem CID135038306
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Namemethyl (3S,9aR)-2-acetyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN2CCCC[C@@H]2CN1C(C)=O
InChIInChI=1S/C12H20N2O3/c1-9(15)14-7-10-5-3-4-6-13(10)8-11(14)12(16)17-2/h10-11H,3-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyXLJYQJGFAATOBM-MNOVXSKESA-N
XLogP0.24
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,9aR)-2-acetyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3-carboxylate?
The IUPAC name of methyl (3S,9aR)-2-acetyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3-carboxylate (CID 135038306) is methyl (3S,9aR)-2-acetyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3-carboxylate.
What is the SMILES notation for methyl (3S,9aR)-2-acetyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3-carboxylate?
The canonical SMILES for methyl (3S,9aR)-2-acetyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3-carboxylate is COC(=O)[C@@H]1CN2CCCC[C@@H]2CN1C(C)=O.
What is the InChIKey of methyl (3S,9aR)-2-acetyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3-carboxylate?
The InChIKey is XLJYQJGFAATOBM-MNOVXSKESA-N. The full InChI is InChI=1S/C12H20N2O3/c1-9(15)14-7-10-5-3-4-6-13(10)8-11(14)12(16)17-2/h10-11H,3-8H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of methyl (3S,9aR)-2-acetyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3-carboxylate?
methyl (3S,9aR)-2-acetyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,9aR)-2-acetyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-3-carboxylate is sourced from PubChem (CID 135038306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).