[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-methylpropanoate

C14H26NO2+ — CID 11874171

IUPAC[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@@H]1CCC[NH+]2CCCC[C@H]12
InChIInChI=1S/C14H25NO2/c1-11(2)14(16)17-10-12-6-5-9-15-8-4-3-7-13(12)15/h11-13H,3-10H2,1-2H3/p+1/t12-,13+/m0/s1
InChIKeyOKDZSBOUVNBQMR-QWHCGFSZSA-O
MW240.37 g/mol
LogP1.03
Rot. Bonds3

About [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-methylpropanoate

[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-methylpropanoate (PubChem CID 11874171) has the molecular formula C14H26NO2+ and a molecular weight of 240.37 g/mol. Its IUPAC name is [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-methylpropanoate
PubChem CID11874171
Molecular FormulaC14H26NO2+
Molecular Weight240.37 g/mol
Exact Mass240.20
IUPAC Name[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@@H]1CCC[NH+]2CCCC[C@H]12
InChIInChI=1S/C14H25NO2/c1-11(2)14(16)17-10-12-6-5-9-15-8-4-3-7-13(12)15/h11-13H,3-10H2,1-2H3/p+1/t12-,13+/m0/s1
InChIKeyOKDZSBOUVNBQMR-QWHCGFSZSA-O
XLogP1.03
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-methylpropanoate?
The IUPAC name of [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-methylpropanoate (CID 11874171) is [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-methylpropanoate is CC(C)C(=O)OC[C@@H]1CCC[NH+]2CCCC[C@H]12.
What is the InChIKey of [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-methylpropanoate?
The InChIKey is OKDZSBOUVNBQMR-QWHCGFSZSA-O. The full InChI is InChI=1S/C14H25NO2/c1-11(2)14(16)17-10-12-6-5-9-15-8-4-3-7-13(12)15/h11-13H,3-10H2,1-2H3/p+1/t12-,13+/m0/s1.
What are the key properties of [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-methylpropanoate?
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-methylpropanoate has a molecular weight of 240.37 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 11874171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).