tert-butyl (9aS)-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate

C13H22N2O3 — CID 86336489

IUPACtert-butyl (9aS)-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2CC(=O)CC[C@H]2C1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-7-6-14-9-11(16)5-4-10(14)8-15/h10H,4-9H2,1-3H3/t10-/m0/s1
InChIKeySQGPUKOULRMPIU-JTQLQIEISA-N
MW254.33 g/mol
LogP1.27
Rot. Bonds

About tert-butyl (9aS)-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate

tert-butyl (9aS)-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate (PubChem CID 86336489) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl (9aS)-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (9aS)-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate
PubChem CID86336489
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl (9aS)-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2CC(=O)CC[C@H]2C1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-7-6-14-9-11(16)5-4-10(14)8-15/h10H,4-9H2,1-3H3/t10-/m0/s1
InChIKeySQGPUKOULRMPIU-JTQLQIEISA-N
XLogP1.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (9aS)-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (9aS)-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl (9aS)-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate (CID 86336489) is tert-butyl (9aS)-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl (9aS)-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl (9aS)-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate is CC(C)(C)OC(=O)N1CCN2CC(=O)CC[C@H]2C1.
What is the InChIKey of tert-butyl (9aS)-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate?
The InChIKey is SQGPUKOULRMPIU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-7-6-14-9-11(16)5-4-10(14)8-15/h10H,4-9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (9aS)-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate?
tert-butyl (9aS)-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9aS)-7-oxo-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 86336489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).