ethyl 2-[1-[(2R)-2-(2-cyclopentylphenyl)-2-hydroxyacetyl]oxypyrrolidin-1-ium-1-yl]propanoate bromide

C22H32BrNO5 — CID 118365534

IUPACethyl 2-[1-[(2R)-2-(2-cyclopentylphenyl)-2-hydroxyacetyl]oxypyrrolidin-1-ium-1-yl]propanoate bromide
SMILESCCOC(=O)C(C)[N+]1(OC(=O)[C@H](O)c2ccccc2C2CCCC2)CCCC1.[Br-]
InChIInChI=1S/C22H32NO5.BrH/c1-3-27-21(25)16(2)23(14-8-9-15-23)28-22(26)20(24)19-13-7-6-12-18(19)17-10-4-5-11-17;/h6-7,12-13,16-17,20,24H,3-5,8-11,14-15H2,1-2H3;1H/q+1;/p-1/t16?,20-;/m1./s1
InChIKeyKNCVYZDDEKOHLB-ALAWQYECSA-M
MW470.40 g/mol
LogP0.40
Rot. Bonds7

About ethyl 2-[1-[(2R)-2-(2-cyclopentylphenyl)-2-hydroxyacetyl]oxypyrrolidin-1-ium-1-yl]propanoate bromide

ethyl 2-[1-[(2R)-2-(2-cyclopentylphenyl)-2-hydroxyacetyl]oxypyrrolidin-1-ium-1-yl]propanoate bromide (PubChem CID 118365534) has the molecular formula C22H32BrNO5 and a molecular weight of 470.40 g/mol. Its IUPAC name is ethyl 2-[1-[(2R)-2-(2-cyclopentylphenyl)-2-hydroxyacetyl]oxypyrrolidin-1-ium-1-yl]propanoate bromide.

Molecular Properties

Compound Nameethyl 2-[1-[(2R)-2-(2-cyclopentylphenyl)-2-hydroxyacetyl]oxypyrrolidin-1-ium-1-yl]propanoate bromide
PubChem CID118365534
Molecular FormulaC22H32BrNO5
Molecular Weight470.40 g/mol
Exact Mass469.15
IUPAC Nameethyl 2-[1-[(2R)-2-(2-cyclopentylphenyl)-2-hydroxyacetyl]oxypyrrolidin-1-ium-1-yl]propanoate bromide
SMILESCCOC(=O)C(C)[N+]1(OC(=O)[C@H](O)c2ccccc2C2CCCC2)CCCC1.[Br-]
InChIInChI=1S/C22H32NO5.BrH/c1-3-27-21(25)16(2)23(14-8-9-15-23)28-22(26)20(24)19-13-7-6-12-18(19)17-10-4-5-11-17;/h6-7,12-13,16-17,20,24H,3-5,8-11,14-15H2,1-2H3;1H/q+1;/p-1/t16?,20-;/m1./s1
InChIKeyKNCVYZDDEKOHLB-ALAWQYECSA-M
XLogP0.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxy-2-[2-(1-methylazepan-4-yl)phenyl]acetate
CID 117470740
(1,1-dimethylpyrrolidin-1-ium-2-yl) 2-(2-cyclopentylphenyl)-2-hydroxyacetate
CID 142745525
1-(2-cyclohexylphenyl)-1-hydroxypropan-2-one
CID 174983482
2-(2-cyclopentylphenyl)-2-hydroxyacetic acid
CID 66679588
(2R)-2-(2-cyclopentylphenyl)-2-hydroxyacetic acid
CID 66680296
ethyl 2-(2-cyclopropylphenyl)-2-(2-methylpropylamino)acetate
CID 79983186
2-amino-1-(2-cyclohexylphenyl)ethanol
CID 83837309
1-(2-cyclobutylphenyl)-2,2-diethoxyethanol
CID 114602355
ethyl 3-(2-cyclopropylphenyl)-3-(dimethylamino)propanoate
CID 79982330
ethyl 2-(5-cyclopentyl-2-methoxyphenyl)-2-hydroxyacetate
CID 117446205
ethyl 2-cyclobutylbenzoate
CID 106942755
methyl 2-(2-cyclobutylphenyl)-3-methylbutanoate
CID 114605730

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2R)-2-(2-cyclopentylphenyl)-2-hydroxyacetyl]oxypyrrolidin-1-ium-1-yl]propanoate bromide?
The IUPAC name of ethyl 2-[1-[(2R)-2-(2-cyclopentylphenyl)-2-hydroxyacetyl]oxypyrrolidin-1-ium-1-yl]propanoate bromide (CID 118365534) is ethyl 2-[1-[(2R)-2-(2-cyclopentylphenyl)-2-hydroxyacetyl]oxypyrrolidin-1-ium-1-yl]propanoate bromide.
What is the SMILES notation for ethyl 2-[1-[(2R)-2-(2-cyclopentylphenyl)-2-hydroxyacetyl]oxypyrrolidin-1-ium-1-yl]propanoate bromide?
The canonical SMILES for ethyl 2-[1-[(2R)-2-(2-cyclopentylphenyl)-2-hydroxyacetyl]oxypyrrolidin-1-ium-1-yl]propanoate bromide is CCOC(=O)C(C)[N+]1(OC(=O)[C@H](O)c2ccccc2C2CCCC2)CCCC1.[Br-].
What is the InChIKey of ethyl 2-[1-[(2R)-2-(2-cyclopentylphenyl)-2-hydroxyacetyl]oxypyrrolidin-1-ium-1-yl]propanoate bromide?
The InChIKey is KNCVYZDDEKOHLB-ALAWQYECSA-M. The full InChI is InChI=1S/C22H32NO5.BrH/c1-3-27-21(25)16(2)23(14-8-9-15-23)28-22(26)20(24)19-13-7-6-12-18(19)17-10-4-5-11-17;/h6-7,12-13,16-17,20,24H,3-5,8-11,14-15H2,1-2H3;1H/q+1;/p-1/t16?,20-;/m1./s1.
What are the key properties of ethyl 2-[1-[(2R)-2-(2-cyclopentylphenyl)-2-hydroxyacetyl]oxypyrrolidin-1-ium-1-yl]propanoate bromide?
ethyl 2-[1-[(2R)-2-(2-cyclopentylphenyl)-2-hydroxyacetyl]oxypyrrolidin-1-ium-1-yl]propanoate bromide has a molecular weight of 470.40 g/mol, XLogP of 0.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(2R)-2-(2-cyclopentylphenyl)-2-hydroxyacetyl]oxypyrrolidin-1-ium-1-yl]propanoate bromide is sourced from PubChem (CID 118365534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).