[(2R)-3,3-dimethylbutan-2-yl] 2-(3-phenylpyridin-1-ium-1-yl)acetate

C19H24NO2+ — CID 140815406

IUPAC[(2R)-3,3-dimethylbutan-2-yl] 2-(3-phenylpyridin-1-ium-1-yl)acetate
SMILESC[C@@H](OC(=O)C[n+]1cccc(-c2ccccc2)c1)C(C)(C)C
InChIInChI=1S/C19H24NO2/c1-15(19(2,3)4)22-18(21)14-20-12-8-11-17(13-20)16-9-6-5-7-10-16/h5-13,15H,14H2,1-4H3/q+1/t15-/m1/s1
InChIKeyFCNDNCQBRHIYMK-OAHLLOKOSA-N
MW298.41 g/mol
LogP3.62
Rot. Bonds4

About [(2R)-3,3-dimethylbutan-2-yl] 2-(3-phenylpyridin-1-ium-1-yl)acetate

[(2R)-3,3-dimethylbutan-2-yl] 2-(3-phenylpyridin-1-ium-1-yl)acetate (PubChem CID 140815406) has the molecular formula C19H24NO2+ and a molecular weight of 298.41 g/mol. Its IUPAC name is [(2R)-3,3-dimethylbutan-2-yl] 2-(3-phenylpyridin-1-ium-1-yl)acetate.

Molecular Properties

Compound Name[(2R)-3,3-dimethylbutan-2-yl] 2-(3-phenylpyridin-1-ium-1-yl)acetate
PubChem CID140815406
Molecular FormulaC19H24NO2+
Molecular Weight298.41 g/mol
Exact Mass298.18
IUPAC Name[(2R)-3,3-dimethylbutan-2-yl] 2-(3-phenylpyridin-1-ium-1-yl)acetate
SMILESC[C@@H](OC(=O)C[n+]1cccc(-c2ccccc2)c1)C(C)(C)C
InChIInChI=1S/C19H24NO2/c1-15(19(2,3)4)22-18(21)14-20-12-8-11-17(13-20)16-9-6-5-7-10-16/h5-13,15H,14H2,1-4H3/q+1/t15-/m1/s1
InChIKeyFCNDNCQBRHIYMK-OAHLLOKOSA-N
XLogP3.62
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2R)-3,3-dimethylbutan-2-yl] 2-(3-phenylpyridin-1-ium-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-phenylpyridin-1-ium-1-yl)-N-propan-2-ylacetamide
CID 8876238
N-[4-[(2R)-butan-2-yl]phenyl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876594
N-(4-methylphenyl)-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876537
2-(3-phenylpyridin-1-ium-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8876646
1-(3,4-difluorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)ethanone
CID 8876236
2-(3-phenylpyridin-1-ium-1-yl)propanoic acid
CID 3151110
(2S)-2-(3-phenylpyridin-1-ium-1-yl)propanoic acid
CID 7279437
3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate
CID 11519119
3,3-dimethylbutan-2-yl 2-naphthalen-2-yloxyacetate
CID 86034979
phenyl 2-(3-chloropyridin-1-ium-1-yl)acetate
CID 19773632
N-(3-chlorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876592
ethyl 3-chloro-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 155615590

Frequently Asked Questions

What is the IUPAC name of [(2R)-3,3-dimethylbutan-2-yl] 2-(3-phenylpyridin-1-ium-1-yl)acetate?
The IUPAC name of [(2R)-3,3-dimethylbutan-2-yl] 2-(3-phenylpyridin-1-ium-1-yl)acetate (CID 140815406) is [(2R)-3,3-dimethylbutan-2-yl] 2-(3-phenylpyridin-1-ium-1-yl)acetate.
What is the SMILES notation for [(2R)-3,3-dimethylbutan-2-yl] 2-(3-phenylpyridin-1-ium-1-yl)acetate?
The canonical SMILES for [(2R)-3,3-dimethylbutan-2-yl] 2-(3-phenylpyridin-1-ium-1-yl)acetate is C[C@@H](OC(=O)C[n+]1cccc(-c2ccccc2)c1)C(C)(C)C.
What is the InChIKey of [(2R)-3,3-dimethylbutan-2-yl] 2-(3-phenylpyridin-1-ium-1-yl)acetate?
The InChIKey is FCNDNCQBRHIYMK-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24NO2/c1-15(19(2,3)4)22-18(21)14-20-12-8-11-17(13-20)16-9-6-5-7-10-16/h5-13,15H,14H2,1-4H3/q+1/t15-/m1/s1.
What are the key properties of [(2R)-3,3-dimethylbutan-2-yl] 2-(3-phenylpyridin-1-ium-1-yl)acetate?
[(2R)-3,3-dimethylbutan-2-yl] 2-(3-phenylpyridin-1-ium-1-yl)acetate has a molecular weight of 298.41 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3,3-dimethylbutan-2-yl] 2-(3-phenylpyridin-1-ium-1-yl)acetate is sourced from PubChem (CID 140815406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).