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

C17H25N2O2+ — CID 11859141

IUPAC[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OC[C@@H]2CCC[NH+]3CCCC[C@H]23)cc1
InChIInChI=1S/C17H24N2O2/c18-15-8-6-13(7-9-15)17(20)21-12-14-4-3-11-19-10-2-1-5-16(14)19/h6-9,14,16H,1-5,10-12,18H2/p+1/t14-,16+/m0/s1
InChIKeySOGHCSKBULRSRK-GOEBONIOSA-O
MW289.40 g/mol
LogP1.27
Rot. Bonds3

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

[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-aminobenzoate (PubChem CID 11859141) 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 4-aminobenzoate.

Molecular Properties

Compound Name[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-aminobenzoate
PubChem CID11859141
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 4-aminobenzoate
SMILESNc1ccc(C(=O)OC[C@@H]2CCC[NH+]3CCCC[C@H]23)cc1
InChIInChI=1S/C17H24N2O2/c18-15-8-6-13(7-9-15)17(20)21-12-14-4-3-11-19-10-2-1-5-16(14)19/h6-9,14,16H,1-5,10-12,18H2/p+1/t14-,16+/m0/s1
InChIKeySOGHCSKBULRSRK-GOEBONIOSA-O
XLogP1.27
TPSA56.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate
CID 6939222
[(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 3,5-dimethoxybenzoate
CID 11874110
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2,4,6-trimethylbenzoate
CID 11909239
2-[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]ethyl 4-ethoxybenzoate
CID 7078238
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-phenylcarbamate
CID 11871214
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-methylpropanoate
CID 11874171
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-benzamidoacetate
CID 11898479
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(4-chlorophenyl)carbamate
CID 7290179
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-bromopropanoate
CID 11873346
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(2-fluorophenyl)carbamate
CID 7235948

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 4-aminobenzoate?
The IUPAC name of [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-aminobenzoate (CID 11859141) is [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-aminobenzoate.
What is the SMILES notation for [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-aminobenzoate?
The canonical SMILES for [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-aminobenzoate is Nc1ccc(C(=O)OC[C@@H]2CCC[NH+]3CCCC[C@H]23)cc1.
What is the InChIKey of [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-aminobenzoate?
The InChIKey is SOGHCSKBULRSRK-GOEBONIOSA-O. The full InChI is InChI=1S/C17H24N2O2/c18-15-8-6-13(7-9-15)17(20)21-12-14-4-3-11-19-10-2-1-5-16(14)19/h6-9,14,16H,1-5,10-12,18H2/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 4-aminobenzoate?
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-aminobenzoate has a molecular weight of 289.40 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 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 4-aminobenzoate is sourced from PubChem (CID 11859141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).