methyl (1S,4S,9aS)-1-ethenyl-6-oxo-1,2,3,4,7,9a-hexahydroquinolizine-4-carboxylate

C13H17NO3 — CID 11345363

IUPACmethyl (1S,4S,9aS)-1-ethenyl-6-oxo-1,2,3,4,7,9a-hexahydroquinolizine-4-carboxylate
SMILESC=C[C@@H]1CC[C@@H](C(=O)OC)N2C(=O)CC=C[C@@H]12
InChIInChI=1S/C13H17NO3/c1-3-9-7-8-11(13(16)17-2)14-10(9)5-4-6-12(14)15/h3-5,9-11H,1,6-8H2,2H3/t9-,10+,11+/m1/s1
InChIKeyJPKVFBUPUKRIPZ-VWYCJHECSA-N
MW235.28 g/mol
LogP1.28
Rot. Bonds2

About methyl (1S,4S,9aS)-1-ethenyl-6-oxo-1,2,3,4,7,9a-hexahydroquinolizine-4-carboxylate

methyl (1S,4S,9aS)-1-ethenyl-6-oxo-1,2,3,4,7,9a-hexahydroquinolizine-4-carboxylate (PubChem CID 11345363) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl (1S,4S,9aS)-1-ethenyl-6-oxo-1,2,3,4,7,9a-hexahydroquinolizine-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,9aS)-1-ethenyl-6-oxo-1,2,3,4,7,9a-hexahydroquinolizine-4-carboxylate
PubChem CID11345363
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl (1S,4S,9aS)-1-ethenyl-6-oxo-1,2,3,4,7,9a-hexahydroquinolizine-4-carboxylate
SMILESC=C[C@@H]1CC[C@@H](C(=O)OC)N2C(=O)CC=C[C@@H]12
InChIInChI=1S/C13H17NO3/c1-3-9-7-8-11(13(16)17-2)14-10(9)5-4-6-12(14)15/h3-5,9-11H,1,6-8H2,2H3/t9-,10+,11+/m1/s1
InChIKeyJPKVFBUPUKRIPZ-VWYCJHECSA-N
XLogP1.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,9aS)-1-ethenyl-6-oxo-1,2,3,4,7,9a-hexahydroquinolizine-4-carboxylate?
The IUPAC name of methyl (1S,4S,9aS)-1-ethenyl-6-oxo-1,2,3,4,7,9a-hexahydroquinolizine-4-carboxylate (CID 11345363) is methyl (1S,4S,9aS)-1-ethenyl-6-oxo-1,2,3,4,7,9a-hexahydroquinolizine-4-carboxylate.
What is the SMILES notation for methyl (1S,4S,9aS)-1-ethenyl-6-oxo-1,2,3,4,7,9a-hexahydroquinolizine-4-carboxylate?
The canonical SMILES for methyl (1S,4S,9aS)-1-ethenyl-6-oxo-1,2,3,4,7,9a-hexahydroquinolizine-4-carboxylate is C=C[C@@H]1CC[C@@H](C(=O)OC)N2C(=O)CC=C[C@@H]12.
What is the InChIKey of methyl (1S,4S,9aS)-1-ethenyl-6-oxo-1,2,3,4,7,9a-hexahydroquinolizine-4-carboxylate?
The InChIKey is JPKVFBUPUKRIPZ-VWYCJHECSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-9-7-8-11(13(16)17-2)14-10(9)5-4-6-12(14)15/h3-5,9-11H,1,6-8H2,2H3/t9-,10+,11+/m1/s1.
What are the key properties of methyl (1S,4S,9aS)-1-ethenyl-6-oxo-1,2,3,4,7,9a-hexahydroquinolizine-4-carboxylate?
methyl (1S,4S,9aS)-1-ethenyl-6-oxo-1,2,3,4,7,9a-hexahydroquinolizine-4-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,9aS)-1-ethenyl-6-oxo-1,2,3,4,7,9a-hexahydroquinolizine-4-carboxylate is sourced from PubChem (CID 11345363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).