[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide

C20H30INO2 — CID 24987734

IUPAC[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide
SMILESC[N+]1(C)CC[C@H](OC(=O)C2(c3ccccc3)CCCCCC2)C1.[I-]
InChIInChI=1S/C20H30NO2.HI/c1-21(2)15-12-18(16-21)23-19(22)20(13-8-3-4-9-14-20)17-10-6-5-7-11-17;/h5-7,10-11,18H,3-4,8-9,12-16H2,1-2H3;1H/q+1;/p-1/t18-;/m0./s1
InChIKeyRUUJNJSWELHCMP-FERBBOLQSA-M
MW443.37 g/mol
LogP0.67
Rot. Bonds3

About [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide

[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide (PubChem CID 24987734) has the molecular formula C20H30INO2 and a molecular weight of 443.37 g/mol. Its IUPAC name is [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide.

Molecular Properties

Compound Name[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide
PubChem CID24987734
Molecular FormulaC20H30INO2
Molecular Weight443.37 g/mol
Exact Mass443.13
IUPAC Name[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide
SMILESC[N+]1(C)CC[C@H](OC(=O)C2(c3ccccc3)CCCCCC2)C1.[I-]
InChIInChI=1S/C20H30NO2.HI/c1-21(2)15-12-18(16-21)23-19(22)20(13-8-3-4-9-14-20)17-10-6-5-7-11-17;/h5-7,10-11,18H,3-4,8-9,12-16H2,1-2H3;1H/q+1;/p-1/t18-;/m0./s1
InChIKeyRUUJNJSWELHCMP-FERBBOLQSA-M
XLogP0.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl 1-phenylcyclohexane-1-carboxylate
CID 54206862
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-phenylcyclopentane-1-carboxylate
CID 762162
piperidin-4-yl 1-phenylcycloheptane-1-carboxylate
CID 90705729
(1-methylpyrrolidin-3-yl) 1-phenylcyclopentane-1-carboxylate
CID 46213454
[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl] 1-phenylcyclopentane-1-carboxylate
CID 124776084
[(8S)-4-methyl-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcycloheptane-1-carboxylate
CID 70807097
[(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclohexane-1-carboxylate
CID 71101523
[(3R)-1-[2-(N-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
CID 58348378
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 21356427
[(3R)-1-[3-(6-methyl-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
CID 58348370
[(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
CID 53311181
2-methylpropyl 1-phenylcyclohexane-1-carboxylate
CID 162502203

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide?
The IUPAC name of [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide (CID 24987734) is [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide.
What is the SMILES notation for [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide?
The canonical SMILES for [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide is C[N+]1(C)CC[C@H](OC(=O)C2(c3ccccc3)CCCCCC2)C1.[I-].
What is the InChIKey of [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide?
The InChIKey is RUUJNJSWELHCMP-FERBBOLQSA-M. The full InChI is InChI=1S/C20H30NO2.HI/c1-21(2)15-12-18(16-21)23-19(22)20(13-8-3-4-9-14-20)17-10-6-5-7-11-17;/h5-7,10-11,18H,3-4,8-9,12-16H2,1-2H3;1H/q+1;/p-1/t18-;/m0./s1.
What are the key properties of [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide?
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide has a molecular weight of 443.37 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide is sourced from PubChem (CID 24987734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).