[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride

C16H22ClNO4 — CID 170900899

IUPAC[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride
SMILESCOc1ccc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3)cc1OC.Cl
InChIInChI=1S/C16H21NO4.ClH/c1-19-14-6-3-10(7-15(14)20-2)16(18)21-13-8-11-4-5-12(9-13)17-11;/h3,6-7,11-13,17H,4-5,8-9H2,1-2H3;1H/t11-,12+,13?;
InChIKeyHTMPBGHZWARRLI-KOQCZNHOSA-N
MW327.81 g/mol
LogP2.57
Rot. Bonds4

About [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride

[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride (PubChem CID 170900899) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride.

Molecular Properties

Compound Name[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride
PubChem CID170900899
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Name[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride
SMILESCOc1ccc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3)cc1OC.Cl
InChIInChI=1S/C16H21NO4.ClH/c1-19-14-6-3-10(7-15(14)20-2)16(18)21-13-8-11-4-5-12(9-13)17-11;/h3,6-7,11-13,17H,4-5,8-9H2,1-2H3;1H/t11-,12+,13?;
InChIKeyHTMPBGHZWARRLI-KOQCZNHOSA-N
XLogP2.57
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxybenzoate
CID 11276989
[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
CID 154722896
(1-methylpiperidin-4-yl) 3,4-dimethoxybenzoate;hydrochloride
CID 2948697
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dimethoxyphenyl)ethanone
CID 116588327
[(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate
CID 67003249
7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone
CID 116575997
(1-methylpiperidin-1-ium-3-yl) 3,4-dimethoxybenzoate
CID 5114137
[(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate
CID 905590
methyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)-3-methoxybenzoate;hydrochloride
CID 120707728
[3-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
CID 58512760
4-(8-azabicyclo[3.2.1]octane-3-carbonyl)-2-methoxybenzonitrile
CID 171939722
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-hydroxy-3-methoxybenzoate
CID 933171

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride?
The IUPAC name of [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride (CID 170900899) is [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride.
What is the SMILES notation for [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride?
The canonical SMILES for [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride is COc1ccc(C(=O)OC2C[C@H]3CC[C@@H](C2)N3)cc1OC.Cl.
What is the InChIKey of [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride?
The InChIKey is HTMPBGHZWARRLI-KOQCZNHOSA-N. The full InChI is InChI=1S/C16H21NO4.ClH/c1-19-14-6-3-10(7-15(14)20-2)16(18)21-13-8-11-4-5-12(9-13)17-11;/h3,6-7,11-13,17H,4-5,8-9H2,1-2H3;1H/t11-,12+,13?;.
What are the key properties of [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride?
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride has a molecular weight of 327.81 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride is sourced from PubChem (CID 170900899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).