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

C17H25N2O2+ — CID 11871214

IUPAC[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OC[C@@H]1CCC[NH+]2CCCC[C@H]12
InChIInChI=1S/C17H24N2O2/c20-17(18-15-8-2-1-3-9-15)21-13-14-7-6-12-19-11-5-4-10-16(14)19/h1-3,8-9,14,16H,4-7,10-13H2,(H,18,20)/p+1/t14-,16+/m0/s1
InChIKeyOVSLXLJKOJXULE-GOEBONIOSA-O
MW289.40 g/mol
LogP2.08
Rot. Bonds3

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

[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-phenylcarbamate (PubChem CID 11871214) has the molecular formula C17H25N2O2+ and a molecular weight of 289.40 g/mol. Its IUPAC name is [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-phenylcarbamate.

Molecular Properties

Compound Name[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-phenylcarbamate
PubChem CID11871214
Molecular FormulaC17H25N2O2+
Molecular Weight289.40 g/mol
Exact Mass289.19
IUPAC Name[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OC[C@@H]1CCC[NH+]2CCCC[C@H]12
InChIInChI=1S/C17H24N2O2/c20-17(18-15-8-2-1-3-9-15)21-13-14-7-6-12-19-11-5-4-10-16(14)19/h1-3,8-9,14,16H,4-7,10-13H2,(H,18,20)/p+1/t14-,16+/m0/s1
InChIKeyOVSLXLJKOJXULE-GOEBONIOSA-O
XLogP2.08
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(4-chlorophenyl)carbamate
CID 7290179
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(2-fluorophenyl)carbamate
CID 7235948
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate
CID 6939222
1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-ylmethyl N-(4-chlorophenoxy)sulfonylcarbamate
CID 4184658
[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl N-phenylcarbamate
CID 98115390
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-methylpropanoate
CID 11874171
piperidin-3-ylmethyl N-phenylcarbamate
CID 79336996
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-methoxybenzoate
CID 6942190
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,4-difluorobenzoate
CID 11894457
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-bromopropanoate
CID 11873346
[4-amino-3-(phenylcarbamoyloxymethyl)cyclohexyl]-tert-butylcarbamic acid
CID 69286015
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2,4,6-trimethylbenzoate
CID 11909239

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 N-phenylcarbamate?
The IUPAC name of [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-phenylcarbamate (CID 11871214) is [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-phenylcarbamate.
What is the SMILES notation for [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-phenylcarbamate?
The canonical SMILES for [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-phenylcarbamate is O=C(Nc1ccccc1)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 N-phenylcarbamate?
The InChIKey is OVSLXLJKOJXULE-GOEBONIOSA-O. The full InChI is InChI=1S/C17H24N2O2/c20-17(18-15-8-2-1-3-9-15)21-13-14-7-6-12-19-11-5-4-10-16(14)19/h1-3,8-9,14,16H,4-7,10-13H2,(H,18,20)/p+1/t14-,16+/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 N-phenylcarbamate?
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-phenylcarbamate has a molecular weight of 289.40 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 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 N-phenylcarbamate is sourced from PubChem (CID 11871214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).