[(2R)-3,3-dimethylbutan-2-yl] 3-[(4-acetylpyridin-1-ium-1-yl)methyl]benzoate

C21H26NO3+ — CID 134419208

IUPAC[(2R)-3,3-dimethylbutan-2-yl] 3-[(4-acetylpyridin-1-ium-1-yl)methyl]benzoate
SMILESCC(=O)c1cc[n+](Cc2cccc(C(=O)O[C@H](C)C(C)(C)C)c2)cc1
InChIInChI=1S/C21H26NO3/c1-15(23)18-9-11-22(12-10-18)14-17-7-6-8-19(13-17)20(24)25-16(2)21(3,4)5/h6-13,16H,14H2,1-5H3/q+1/t16-/m1/s1
InChIKeyKNXVKNFXGGFURW-MRXNPFEDSA-N
MW340.44 g/mol
LogP3.82
Rot. Bonds5

About [(2R)-3,3-dimethylbutan-2-yl] 3-[(4-acetylpyridin-1-ium-1-yl)methyl]benzoate

[(2R)-3,3-dimethylbutan-2-yl] 3-[(4-acetylpyridin-1-ium-1-yl)methyl]benzoate (PubChem CID 134419208) has the molecular formula C21H26NO3+ and a molecular weight of 340.44 g/mol. Its IUPAC name is [(2R)-3,3-dimethylbutan-2-yl] 3-[(4-acetylpyridin-1-ium-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[(2R)-3,3-dimethylbutan-2-yl] 3-[(4-acetylpyridin-1-ium-1-yl)methyl]benzoate
PubChem CID134419208
Molecular FormulaC21H26NO3+
Molecular Weight340.44 g/mol
Exact Mass340.19
IUPAC Name[(2R)-3,3-dimethylbutan-2-yl] 3-[(4-acetylpyridin-1-ium-1-yl)methyl]benzoate
SMILESCC(=O)c1cc[n+](Cc2cccc(C(=O)O[C@H](C)C(C)(C)C)c2)cc1
InChIInChI=1S/C21H26NO3/c1-15(23)18-9-11-22(12-10-18)14-17-7-6-8-19(13-17)20(24)25-16(2)21(3,4)5/h6-13,16H,14H2,1-5H3/q+1/t16-/m1/s1
InChIKeyKNXVKNFXGGFURW-MRXNPFEDSA-N
XLogP3.82
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(2R)-3,3-dimethylbutan-2-yl] 3-[(4-acetylpyridin-1-ium-1-yl)methyl]benzoate with MolForge

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Related Compounds

methyl 3-[[4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 129068578
3-(3,3-dihydroxybutan-2-yloxycarbonyl)benzoic acid
CID 174675911
butan-2-yl 3-(aminomethyl)benzoate
CID 60903488
ethane;propan-2-yl 3-(chloromethyl)benzoate
CID 145065930
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9064856
4-methylpentan-2-yl 3-(aminomethyl)benzoate
CID 61278416
[3,3-dimethyl-4-(4-methylphenyl)-4-oxobutan-2-yl] 4-acetylbenzoate
CID 144833669
tert-butyl 3-[(2S)-2-iodopropyl]benzoate
CID 166445385
1-[4-[[4-[(3-acetylphenyl)methyl]phenyl]methyl]phenyl]ethanone
CID 101265569
1-[1-[3-(4-ethylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]ethanone
CID 129290458
propan-2-yl 3-[(4-aminophenyl)methylsulfanylmethyl]benzoate
CID 94804930
3-(1-butan-2-yloxypropoxycarbonyl)benzoic acid
CID 174519149

Frequently Asked Questions

What is the IUPAC name of [(2R)-3,3-dimethylbutan-2-yl] 3-[(4-acetylpyridin-1-ium-1-yl)methyl]benzoate?
The IUPAC name of [(2R)-3,3-dimethylbutan-2-yl] 3-[(4-acetylpyridin-1-ium-1-yl)methyl]benzoate (CID 134419208) is [(2R)-3,3-dimethylbutan-2-yl] 3-[(4-acetylpyridin-1-ium-1-yl)methyl]benzoate.
What is the SMILES notation for [(2R)-3,3-dimethylbutan-2-yl] 3-[(4-acetylpyridin-1-ium-1-yl)methyl]benzoate?
The canonical SMILES for [(2R)-3,3-dimethylbutan-2-yl] 3-[(4-acetylpyridin-1-ium-1-yl)methyl]benzoate is CC(=O)c1cc[n+](Cc2cccc(C(=O)O[C@H](C)C(C)(C)C)c2)cc1.
What is the InChIKey of [(2R)-3,3-dimethylbutan-2-yl] 3-[(4-acetylpyridin-1-ium-1-yl)methyl]benzoate?
The InChIKey is KNXVKNFXGGFURW-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26NO3/c1-15(23)18-9-11-22(12-10-18)14-17-7-6-8-19(13-17)20(24)25-16(2)21(3,4)5/h6-13,16H,14H2,1-5H3/q+1/t16-/m1/s1.
What are the key properties of [(2R)-3,3-dimethylbutan-2-yl] 3-[(4-acetylpyridin-1-ium-1-yl)methyl]benzoate?
[(2R)-3,3-dimethylbutan-2-yl] 3-[(4-acetylpyridin-1-ium-1-yl)methyl]benzoate has a molecular weight of 340.44 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3,3-dimethylbutan-2-yl] 3-[(4-acetylpyridin-1-ium-1-yl)methyl]benzoate is sourced from PubChem (CID 134419208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).