(1-methylpiperidin-1-ium-3-yl) 3,4-dimethoxybenzoate

C15H22NO4+ — CID 5114137

IUPAC(1-methylpiperidin-1-ium-3-yl) 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC2CCC[NH+](C)C2)cc1OC
InChIInChI=1S/C15H21NO4/c1-16-8-4-5-12(10-16)20-15(17)11-6-7-13(18-2)14(9-11)19-3/h6-7,9,12H,4-5,8,10H2,1-3H3/p+1
InChIKeySXZSTOYRBQKQOM-UHFFFAOYSA-O
MW280.34 g/mol
LogP0.54
Rot. Bonds4

About (1-methylpiperidin-1-ium-3-yl) 3,4-dimethoxybenzoate

(1-methylpiperidin-1-ium-3-yl) 3,4-dimethoxybenzoate (PubChem CID 5114137) has the molecular formula C15H22NO4+ and a molecular weight of 280.34 g/mol. Its IUPAC name is (1-methylpiperidin-1-ium-3-yl) 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name(1-methylpiperidin-1-ium-3-yl) 3,4-dimethoxybenzoate
PubChem CID5114137
Molecular FormulaC15H22NO4+
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Name(1-methylpiperidin-1-ium-3-yl) 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC2CCC[NH+](C)C2)cc1OC
InChIInChI=1S/C15H21NO4/c1-16-8-4-5-12(10-16)20-15(17)11-6-7-13(18-2)14(9-11)19-3/h6-7,9,12H,4-5,8,10H2,1-3H3/p+1
InChIKeySXZSTOYRBQKQOM-UHFFFAOYSA-O
XLogP0.54
TPSA49.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate
CID 7279508
[(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate
CID 905590
cyclohexyl 4-[(3,4-dimethoxybenzoyl)amino]benzoate
CID 985959
(1-methylpiperidin-4-yl) 3,4-dimethoxybenzoate;hydrochloride
CID 2948697
[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
CID 154722896
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride
CID 170900899
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
(1-methylpiperidin-1-ium-3-yl) 2-chlorobenzoate chloride
CID 44660313
[3-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
CID 58512760
(1-methylpiperidin-1-ium-4-yl) 3,4,5-trimethoxybenzoate chloride
CID 44662663
[(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate
CID 67003249

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-1-ium-3-yl) 3,4-dimethoxybenzoate?
The IUPAC name of (1-methylpiperidin-1-ium-3-yl) 3,4-dimethoxybenzoate (CID 5114137) is (1-methylpiperidin-1-ium-3-yl) 3,4-dimethoxybenzoate.
What is the SMILES notation for (1-methylpiperidin-1-ium-3-yl) 3,4-dimethoxybenzoate?
The canonical SMILES for (1-methylpiperidin-1-ium-3-yl) 3,4-dimethoxybenzoate is COc1ccc(C(=O)OC2CCC[NH+](C)C2)cc1OC.
What is the InChIKey of (1-methylpiperidin-1-ium-3-yl) 3,4-dimethoxybenzoate?
The InChIKey is SXZSTOYRBQKQOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21NO4/c1-16-8-4-5-12(10-16)20-15(17)11-6-7-13(18-2)14(9-11)19-3/h6-7,9,12H,4-5,8,10H2,1-3H3/p+1.
What are the key properties of (1-methylpiperidin-1-ium-3-yl) 3,4-dimethoxybenzoate?
(1-methylpiperidin-1-ium-3-yl) 3,4-dimethoxybenzoate has a molecular weight of 280.34 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-1-ium-3-yl) 3,4-dimethoxybenzoate is sourced from PubChem (CID 5114137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).