[(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate

C15H26NO2+ — CID 124871600

IUPAC[(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[C@@H]1CCC[N@+]2(C)CCCC[C@H]12
InChIInChI=1S/C15H26NO2/c1-12(2)15(17)18-11-13-7-6-10-16(3)9-5-4-8-14(13)16/h13-14H,1,4-11H2,2-3H3/q+1/t13-,14+,16-/m0/s1
InChIKeyNCRJWESTCYMYTR-LZWOXQAQSA-N
MW252.38 g/mol
LogP2.51
Rot. Bonds3

About [(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate

[(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate (PubChem CID 124871600) has the molecular formula C15H26NO2+ and a molecular weight of 252.38 g/mol. Its IUPAC name is [(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate
PubChem CID124871600
Molecular FormulaC15H26NO2+
Molecular Weight252.38 g/mol
Exact Mass252.20
IUPAC Name[(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[C@@H]1CCC[N@+]2(C)CCCC[C@H]12
InChIInChI=1S/C15H26NO2/c1-12(2)15(17)18-11-13-7-6-10-16(3)9-5-4-8-14(13)16/h13-14H,1,4-11H2,2-3H3/q+1/t13-,14+,16-/m0/s1
InChIKeyNCRJWESTCYMYTR-LZWOXQAQSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate with MolForge

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Related Compounds

[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate
CID 3051930
(5-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-methylprop-2-enoate bromide
CID 10020488
[2-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 18956888
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4,5-trimethylbenzoate
CID 6953497
[(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-hydroxybenzoate
CID 129425961
[(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl pyridine-2-carboxylate
CID 129425935
[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-naphthalen-1-ylacetate
CID 124871568
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4-dimethoxybenzoate
CID 6955567
3-[(1R,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-1-ol
CID 124766656
4-[(2R)-2-[[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methoxy]propyl]-4-methylmorpholin-4-ium
CID 7078937
4-[(2R)-2-[[(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methoxy]propyl]-4-methylmorpholin-4-ium
CID 124784719
(4-methylcyclohexyl)methyl 2-methylprop-2-enoate
CID 22737447

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate (CID 124871600) is [(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC[C@@H]1CCC[N@+]2(C)CCCC[C@H]12.
What is the InChIKey of [(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate?
The InChIKey is NCRJWESTCYMYTR-LZWOXQAQSA-N. The full InChI is InChI=1S/C15H26NO2/c1-12(2)15(17)18-11-13-7-6-10-16(3)9-5-4-8-14(13)16/h13-14H,1,4-11H2,2-3H3/q+1/t13-,14+,16-/m0/s1.
What are the key properties of [(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate?
[(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate has a molecular weight of 252.38 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 124871600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).