2-O-tert-butyl 3-O-methyl (3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2,3-dicarboxylate

C15H26N2O4 — CID 135013264

IUPAC2-O-tert-butyl 3-O-methyl (3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN2CCCC[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O4/c1-15(2,3)21-14(19)17-9-11-7-5-6-8-16(11)10-12(17)13(18)20-4/h11-12H,5-10H2,1-4H3/t11-,12+/m1/s1
InChIKeySNTNALIBQWRGPN-NEPJUHHUSA-N
MW298.38 g/mol
LogP1.63
Rot. Bonds1

About 2-O-tert-butyl 3-O-methyl (3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2,3-dicarboxylate

2-O-tert-butyl 3-O-methyl (3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2,3-dicarboxylate (PubChem CID 135013264) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-methyl (3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-methyl (3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2,3-dicarboxylate
PubChem CID135013264
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name2-O-tert-butyl 3-O-methyl (3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN2CCCC[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O4/c1-15(2,3)21-14(19)17-9-11-7-5-6-8-16(11)10-12(17)13(18)20-4/h11-12H,5-10H2,1-4H3/t11-,12+/m1/s1
InChIKeySNTNALIBQWRGPN-NEPJUHHUSA-N
XLogP1.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-O-tert-butyl 3-O-methyl (3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-methyl (3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-methyl (3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2,3-dicarboxylate (CID 135013264) is 2-O-tert-butyl 3-O-methyl (3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-methyl (3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-methyl (3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2,3-dicarboxylate is COC(=O)[C@@H]1CN2CCCC[C@@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-methyl (3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2,3-dicarboxylate?
The InChIKey is SNTNALIBQWRGPN-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-15(2,3)21-14(19)17-9-11-7-5-6-8-16(11)10-12(17)13(18)20-4/h11-12H,5-10H2,1-4H3/t11-,12+/m1/s1.
What are the key properties of 2-O-tert-butyl 3-O-methyl (3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2,3-dicarboxylate?
2-O-tert-butyl 3-O-methyl (3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2,3-dicarboxylate has a molecular weight of 298.38 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-methyl (3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2,3-dicarboxylate is sourced from PubChem (CID 135013264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).