[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate

C20H32NO5+ — CID 6556369

IUPAC[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)C[NH+]2[C@H](C)CCC[C@H]2C)cc(OC)c1OC
InChIInChI=1S/C20H31NO5/c1-13-8-7-9-14(2)21(13)12-15(3)26-20(22)16-10-17(23-4)19(25-6)18(11-16)24-5/h10-11,13-15H,7-9,12H2,1-6H3/p+1/t13-,14-,15-/m1/s1
InChIKeyIFISOMHXZPOZTF-RBSFLKMASA-O
MW366.48 g/mol
LogP2.10
Rot. Bonds7

About [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate

[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate (PubChem CID 6556369) has the molecular formula C20H32NO5+ and a molecular weight of 366.48 g/mol. Its IUPAC name is [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate
PubChem CID6556369
Molecular FormulaC20H32NO5+
Molecular Weight366.48 g/mol
Exact Mass366.23
IUPAC Name[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)C[NH+]2[C@H](C)CCC[C@H]2C)cc(OC)c1OC
InChIInChI=1S/C20H31NO5/c1-13-8-7-9-14(2)21(13)12-15(3)26-20(22)16-10-17(23-4)19(25-6)18(11-16)24-5/h10-11,13-15H,7-9,12H2,1-6H3/p+1/t13-,14-,15-/m1/s1
InChIKeyIFISOMHXZPOZTF-RBSFLKMASA-O
XLogP2.10
TPSA58.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate
CID 6549568
[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 4-bromobenzoate
CID 7066427
[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate
CID 11870132
1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 3,4,5-trimethoxybenzoate chloride
CID 44661988
[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
CID 937091
[(2R)-1-morpholin-4-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
CID 844388
[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572150
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 7788862
[(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate
CID 56661913
butan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate
CID 173267443
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
2-[cyclohexyl(methyl)amino]-1-(3,4,5-trimethoxyphenyl)ethanone
CID 2452744

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate (CID 6556369) is [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)O[C@H](C)C[NH+]2[C@H](C)CCC[C@H]2C)cc(OC)c1OC.
What is the InChIKey of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is IFISOMHXZPOZTF-RBSFLKMASA-O. The full InChI is InChI=1S/C20H31NO5/c1-13-8-7-9-14(2)21(13)12-15(3)26-20(22)16-10-17(23-4)19(25-6)18(11-16)24-5/h10-11,13-15H,7-9,12H2,1-6H3/p+1/t13-,14-,15-/m1/s1.
What are the key properties of [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate?
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 366.48 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 6556369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).