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

C13H23BrNO2+ — CID 11873346

IUPAC[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-bromopropanoate
SMILESO=C(CCBr)OC[C@@H]1CCC[NH+]2CCCC[C@H]12
InChIInChI=1S/C13H22BrNO2/c14-7-6-13(16)17-10-11-4-3-9-15-8-2-1-5-12(11)15/h11-12H,1-10H2/p+1/t11-,12+/m0/s1
InChIKeyFKJQCTBFDDVHFK-NWDGAFQWSA-O
MW305.24 g/mol
LogP1.16
Rot. Bonds4

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

[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-bromopropanoate (PubChem CID 11873346) has the molecular formula C13H23BrNO2+ and a molecular weight of 305.24 g/mol. Its IUPAC name is [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-bromopropanoate.

Molecular Properties

Compound Name[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-bromopropanoate
PubChem CID11873346
Molecular FormulaC13H23BrNO2+
Molecular Weight305.24 g/mol
Exact Mass304.09
IUPAC Name[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-bromopropanoate
SMILESO=C(CCBr)OC[C@@H]1CCC[NH+]2CCCC[C@H]12
InChIInChI=1S/C13H22BrNO2/c14-7-6-13(16)17-10-11-4-3-9-15-8-2-1-5-12(11)15/h11-12H,1-10H2/p+1/t11-,12+/m0/s1
InChIKeyFKJQCTBFDDVHFK-NWDGAFQWSA-O
XLogP1.16
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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 3-bromopropanoate?
The IUPAC name of [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-bromopropanoate (CID 11873346) is [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-bromopropanoate.
What is the SMILES notation for [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-bromopropanoate?
The canonical SMILES for [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-bromopropanoate is O=C(CCBr)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 3-bromopropanoate?
The InChIKey is FKJQCTBFDDVHFK-NWDGAFQWSA-O. The full InChI is InChI=1S/C13H22BrNO2/c14-7-6-13(16)17-10-11-4-3-9-15-8-2-1-5-12(11)15/h11-12H,1-10H2/p+1/t11-,12+/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 3-bromopropanoate?
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-bromopropanoate has a molecular weight of 305.24 g/mol, XLogP of 1.16, 4 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 3-bromopropanoate is sourced from PubChem (CID 11873346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).