[(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate

C14H20NO2+ — CID 7279508

IUPAC[(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H]2CCC[NH+](C)C2)cc1
InChIInChI=1S/C14H19NO2/c1-11-5-7-12(8-6-11)14(16)17-13-4-3-9-15(2)10-13/h5-8,13H,3-4,9-10H2,1-2H3/p+1/t13-/m0/s1
InChIKeyABYXUESOTRGACZ-ZDUSSCGKSA-O
MW234.32 g/mol
LogP0.83
Rot. Bonds2

About [(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate

[(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate (PubChem CID 7279508) has the molecular formula C14H20NO2+ and a molecular weight of 234.32 g/mol. Its IUPAC name is [(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate
PubChem CID7279508
Molecular FormulaC14H20NO2+
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name[(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H]2CCC[NH+](C)C2)cc1
InChIInChI=1S/C14H19NO2/c1-11-5-7-12(8-6-11)14(16)17-13-4-3-9-15(2)10-13/h5-8,13H,3-4,9-10H2,1-2H3/p+1/t13-/m0/s1
InChIKeyABYXUESOTRGACZ-ZDUSSCGKSA-O
XLogP0.83
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1-methylpiperidin-1-ium-3-yl) 3,4-dimethoxybenzoate
CID 5114137
(1-methylpiperidin-1-ium-3-yl) 2-chlorobenzoate chloride
CID 44660313
(1-methylpiperidin-1-ium-4-yl) 4-fluorobenzoate
CID 7283235
[2-(4-methylbenzoyl)oxy-1,3-dioxan-5-yl] 4-methylbenzoate
CID 144724305
[10-(4-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 4-methylbenzoate
CID 166987267
[(3R)-1-methylpiperidin-1-ium-3-yl] 5-nitrofuran-2-carboxylate
CID 2375493
[(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate
CID 40530092
bis(4-methylphenyl) but-2-ynedioate;diphenyl but-2-ynedioate;bis([4-(4-methoxybenzoyl)oxycyclohexyl] 4-methoxybenzoate)
CID 161478119
[(3S)-1-methylpiperidin-1-ium-3-yl] 2-(4-bromophenoxy)acetate
CID 1420492
cyclopentyl 4-fluorobenzoate
CID 579482
(1-methylpiperidin-1-ium-3-yl) 2-(4-fluorophenoxy)acetate chloride
CID 44656295
cyclododecyl 4-acetamidobenzoate
CID 3973983

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate?
The IUPAC name of [(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate (CID 7279508) is [(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate.
What is the SMILES notation for [(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate?
The canonical SMILES for [(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate is Cc1ccc(C(=O)O[C@H]2CCC[NH+](C)C2)cc1.
What is the InChIKey of [(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate?
The InChIKey is ABYXUESOTRGACZ-ZDUSSCGKSA-O. The full InChI is InChI=1S/C14H19NO2/c1-11-5-7-12(8-6-11)14(16)17-13-4-3-9-15(2)10-13/h5-8,13H,3-4,9-10H2,1-2H3/p+1/t13-/m0/s1.
What are the key properties of [(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate?
[(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate has a molecular weight of 234.32 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate is sourced from PubChem (CID 7279508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).