[1-methyl-1-(3-phenylpropyl)piperidin-1-ium-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide

C28H38BrNO3 — CID 66902412

IUPAC[1-methyl-1-(3-phenylpropyl)piperidin-1-ium-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
SMILESC[N+]1(CCCc2ccccc2)CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1.[Br-]
InChIInChI=1S/C28H38NO3.BrH/c1-29(20-10-13-23-11-4-2-5-12-23)21-18-26(19-22-29)32-27(30)28(31,25-16-8-9-17-25)24-14-6-3-7-15-24;/h2-7,11-12,14-15,25-26,31H,8-10,13,16-22H2,1H3;1H/q+1;/p-1/t26?,28-,29?;/m0./s1
InChIKeyQETMOMDJQZZOCA-NOWWTIMUSA-M
MW516.52 g/mol
LogP1.85
Rot. Bonds8

About [1-methyl-1-(3-phenylpropyl)piperidin-1-ium-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide

[1-methyl-1-(3-phenylpropyl)piperidin-1-ium-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide (PubChem CID 66902412) has the molecular formula C28H38BrNO3 and a molecular weight of 516.52 g/mol. Its IUPAC name is [1-methyl-1-(3-phenylpropyl)piperidin-1-ium-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide.

Molecular Properties

Compound Name[1-methyl-1-(3-phenylpropyl)piperidin-1-ium-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
PubChem CID66902412
Molecular FormulaC28H38BrNO3
Molecular Weight516.52 g/mol
Exact Mass515.20
IUPAC Name[1-methyl-1-(3-phenylpropyl)piperidin-1-ium-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
SMILESC[N+]1(CCCc2ccccc2)CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1.[Br-]
InChIInChI=1S/C28H38NO3.BrH/c1-29(20-10-13-23-11-4-2-5-12-23)21-18-26(19-22-29)32-27(30)28(31,25-16-8-9-17-25)24-14-6-3-7-15-24;/h2-7,11-12,14-15,25-26,31H,8-10,13,16-22H2,1H3;1H/q+1;/p-1/t26?,28-,29?;/m0./s1
InChIKeyQETMOMDJQZZOCA-NOWWTIMUSA-M
XLogP1.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 51.85
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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Launch Full Analysis

Related Compounds

[(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 91043347
2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
CID 24822480
[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902326
[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69370793
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 16733901
[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69369660
[(3R)-1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 66902164
[1-methyl-1-(3-pyrimidin-2-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69370252
[1-methyl-1-[3-(4-phenylphenoxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69478317
[(1S,3S)-1-(2-methoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 87330319
1-cyclopentyl-2-[(1R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
CID 11697800
(1,1-dimethylpyrrolidin-1-ium-3-yl) (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate chloride
CID 67246707

Frequently Asked Questions

What is the IUPAC name of [1-methyl-1-(3-phenylpropyl)piperidin-1-ium-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?
The IUPAC name of [1-methyl-1-(3-phenylpropyl)piperidin-1-ium-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide (CID 66902412) is [1-methyl-1-(3-phenylpropyl)piperidin-1-ium-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide.
What is the SMILES notation for [1-methyl-1-(3-phenylpropyl)piperidin-1-ium-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?
The canonical SMILES for [1-methyl-1-(3-phenylpropyl)piperidin-1-ium-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide is C[N+]1(CCCc2ccccc2)CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1.[Br-].
What is the InChIKey of [1-methyl-1-(3-phenylpropyl)piperidin-1-ium-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?
The InChIKey is QETMOMDJQZZOCA-NOWWTIMUSA-M. The full InChI is InChI=1S/C28H38NO3.BrH/c1-29(20-10-13-23-11-4-2-5-12-23)21-18-26(19-22-29)32-27(30)28(31,25-16-8-9-17-25)24-14-6-3-7-15-24;/h2-7,11-12,14-15,25-26,31H,8-10,13,16-22H2,1H3;1H/q+1;/p-1/t26?,28-,29?;/m0./s1.
What are the key properties of [1-methyl-1-(3-phenylpropyl)piperidin-1-ium-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?
[1-methyl-1-(3-phenylpropyl)piperidin-1-ium-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide has a molecular weight of 516.52 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-1-(3-phenylpropyl)piperidin-1-ium-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide is sourced from PubChem (CID 66902412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).