[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide

C19H28BrNO3 — CID 16733901

IUPAC[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
SMILESC[N+]1(C)CC[C@@H](OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-]
InChIInChI=1S/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1/t17-,19?;/m1./s1
InChIKeyVPNYRYCIDCJBOM-OWXCZVATSA-M
MW398.34 g/mol
LogP-0.54
Rot. Bonds4

About [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide

[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide (PubChem CID 16733901) has the molecular formula C19H28BrNO3 and a molecular weight of 398.34 g/mol. Its IUPAC name is [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide.

Molecular Properties

Compound Name[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
PubChem CID16733901
Molecular FormulaC19H28BrNO3
Molecular Weight398.34 g/mol
Exact Mass397.13
IUPAC Name[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
SMILESC[N+]1(C)CC[C@@H](OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-]
InChIInChI=1S/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1/t17-,19?;/m1./s1
InChIKeyVPNYRYCIDCJBOM-OWXCZVATSA-M
XLogP-0.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 21356427
(1,1-dimethylpyrrolidin-1-ium-3-yl) (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate chloride
CID 67246707
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;chloride;hydrate
CID 54760405
(Z)-but-2-enedioic acid;(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 23726013
[1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide
CID 76974252
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate
CID 86293928
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate benzoate
CID 23726017
(1,1-dimethylpyrrolidin-1-ium-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;4-methylbenzenesulfonate
CID 175817334
5-azoniaspiro[4.4]nonan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 3059297
2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
CID 24822480
5-azoniaspiro[4.4]nonan-3-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 3059296
[(1S,3S)-1-(2-methoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 87330319

Frequently Asked Questions

What is the IUPAC name of [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?
The IUPAC name of [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide (CID 16733901) is [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide.
What is the SMILES notation for [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?
The canonical SMILES for [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide is C[N+]1(C)CC[C@@H](OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-].
What is the InChIKey of [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?
The InChIKey is VPNYRYCIDCJBOM-OWXCZVATSA-M. The full InChI is InChI=1S/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1/t17-,19?;/m1./s1.
What are the key properties of [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide has a molecular weight of 398.34 g/mol, XLogP of -0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide is sourced from PubChem (CID 16733901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).