(1,1-dimethylpyrrolidin-1-ium-2-yl) 2-(2-cyclopentylphenyl)-2-hydroxyacetate

C19H28NO3+ — CID 142745525

IUPAC(1,1-dimethylpyrrolidin-1-ium-2-yl) 2-(2-cyclopentylphenyl)-2-hydroxyacetate
SMILESC[N+]1(C)CCCC1OC(=O)C(O)c1ccccc1C1CCCC1
InChIInChI=1S/C19H28NO3/c1-20(2)13-7-12-17(20)23-19(22)18(21)16-11-6-5-10-15(16)14-8-3-4-9-14/h5-6,10-11,14,17-18,21H,3-4,7-9,12-13H2,1-2H3/q+1
InChIKeyAMHOHFUUMWOEHP-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.12
Rot. Bonds4

About (1,1-dimethylpyrrolidin-1-ium-2-yl) 2-(2-cyclopentylphenyl)-2-hydroxyacetate

(1,1-dimethylpyrrolidin-1-ium-2-yl) 2-(2-cyclopentylphenyl)-2-hydroxyacetate (PubChem CID 142745525) has the molecular formula C19H28NO3+ and a molecular weight of 318.44 g/mol. Its IUPAC name is (1,1-dimethylpyrrolidin-1-ium-2-yl) 2-(2-cyclopentylphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Name(1,1-dimethylpyrrolidin-1-ium-2-yl) 2-(2-cyclopentylphenyl)-2-hydroxyacetate
PubChem CID142745525
Molecular FormulaC19H28NO3+
Molecular Weight318.44 g/mol
Exact Mass318.21
IUPAC Name(1,1-dimethylpyrrolidin-1-ium-2-yl) 2-(2-cyclopentylphenyl)-2-hydroxyacetate
SMILESC[N+]1(C)CCCC1OC(=O)C(O)c1ccccc1C1CCCC1
InChIInChI=1S/C19H28NO3/c1-20(2)13-7-12-17(20)23-19(22)18(21)16-11-6-5-10-15(16)14-8-3-4-9-14/h5-6,10-11,14,17-18,21H,3-4,7-9,12-13H2,1-2H3/q+1
InChIKeyAMHOHFUUMWOEHP-UHFFFAOYSA-N
XLogP3.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1,1-dimethylpyrrolidin-1-ium-2-yl) 2-(2-cyclopentylphenyl)-2-hydroxyacetate 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

1-(2-cyclohexylphenyl)-1-hydroxypropan-2-one
CID 174983482
(2R)-2-(2-cyclopentylphenyl)-2-hydroxyacetic acid
CID 66680296
2-(2-cyclopentylphenyl)-2-hydroxyacetic acid
CID 66679588
ethyl 2-[1-[(2R)-2-(2-cyclopentylphenyl)-2-hydroxyacetyl]oxypyrrolidin-1-ium-1-yl]propanoate bromide
CID 118365534
ethyl 2-hydroxy-2-[2-(1-methylazepan-4-yl)phenyl]acetate
CID 117470740
2-amino-1-(2-cyclohexylphenyl)ethanol
CID 83837309
(2R)-2-(2-cyclopentylphenyl)-2-hydroxyacetaldehyde
CID 173057877
methyl 2-(2-cyclobutylphenyl)-3-methylbutanoate
CID 114605730
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-(2-phenylphenyl)acetate chloride
CID 170549723
1-(2-cyclobutylphenyl)-2-phenylpropan-1-ol
CID 114601326
1-(2-cyclobutylphenyl)-2,2-diethoxyethanol
CID 114602355
2-(2-cyclopropylphenyl)-2-(3-hydroxybutan-2-yloxy)acetic acid
CID 103377760

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpyrrolidin-1-ium-2-yl) 2-(2-cyclopentylphenyl)-2-hydroxyacetate?
The IUPAC name of (1,1-dimethylpyrrolidin-1-ium-2-yl) 2-(2-cyclopentylphenyl)-2-hydroxyacetate (CID 142745525) is (1,1-dimethylpyrrolidin-1-ium-2-yl) 2-(2-cyclopentylphenyl)-2-hydroxyacetate.
What is the SMILES notation for (1,1-dimethylpyrrolidin-1-ium-2-yl) 2-(2-cyclopentylphenyl)-2-hydroxyacetate?
The canonical SMILES for (1,1-dimethylpyrrolidin-1-ium-2-yl) 2-(2-cyclopentylphenyl)-2-hydroxyacetate is C[N+]1(C)CCCC1OC(=O)C(O)c1ccccc1C1CCCC1.
What is the InChIKey of (1,1-dimethylpyrrolidin-1-ium-2-yl) 2-(2-cyclopentylphenyl)-2-hydroxyacetate?
The InChIKey is AMHOHFUUMWOEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28NO3/c1-20(2)13-7-12-17(20)23-19(22)18(21)16-11-6-5-10-15(16)14-8-3-4-9-14/h5-6,10-11,14,17-18,21H,3-4,7-9,12-13H2,1-2H3/q+1.
What are the key properties of (1,1-dimethylpyrrolidin-1-ium-2-yl) 2-(2-cyclopentylphenyl)-2-hydroxyacetate?
(1,1-dimethylpyrrolidin-1-ium-2-yl) 2-(2-cyclopentylphenyl)-2-hydroxyacetate has a molecular weight of 318.44 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpyrrolidin-1-ium-2-yl) 2-(2-cyclopentylphenyl)-2-hydroxyacetate is sourced from PubChem (CID 142745525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).