(1,1-dimethylpyrrolidin-1-ium-3-yl) 3-cyclopentyl-3-hydroxy-3-phenylpropanoate

C20H30NO3+ — CID 5284565

IUPAC(1,1-dimethylpyrrolidin-1-ium-3-yl) 3-cyclopentyl-3-hydroxy-3-phenylpropanoate
SMILESC[N+]1(C)CCC(OC(=O)CC(O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C20H30NO3/c1-21(2)13-12-18(15-21)24-19(22)14-20(23,17-10-6-7-11-17)16-8-4-3-5-9-16/h3-5,8-9,17-18,23H,6-7,10-15H2,1-2H3/q+1
InChIKeyKCNRMTIWYUWXNH-UHFFFAOYSA-N
MW332.46 g/mol
LogP2.85
Rot. Bonds5

About (1,1-dimethylpyrrolidin-1-ium-3-yl) 3-cyclopentyl-3-hydroxy-3-phenylpropanoate

(1,1-dimethylpyrrolidin-1-ium-3-yl) 3-cyclopentyl-3-hydroxy-3-phenylpropanoate (PubChem CID 5284565) has the molecular formula C20H30NO3+ and a molecular weight of 332.46 g/mol. Its IUPAC name is (1,1-dimethylpyrrolidin-1-ium-3-yl) 3-cyclopentyl-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 3-cyclopentyl-3-hydroxy-3-phenylpropanoate
PubChem CID5284565
Molecular FormulaC20H30NO3+
Molecular Weight332.46 g/mol
Exact Mass332.22
IUPAC Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 3-cyclopentyl-3-hydroxy-3-phenylpropanoate
SMILESC[N+]1(C)CCC(OC(=O)CC(O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C20H30NO3/c1-21(2)13-12-18(15-21)24-19(22)14-20(23,17-10-6-7-11-17)16-8-4-3-5-9-16/h3-5,8-9,17-18,23H,6-7,10-15H2,1-2H3/q+1
InChIKeyKCNRMTIWYUWXNH-UHFFFAOYSA-N
XLogP2.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 52.85
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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Related Compounds

Glycopyrrolate
CID 11693
Glycopyrronium
CID 3494
Cyclopentolate
CID 2905
Cyclopentolate Hydrochloride
CID 22162
Pyrrolidinium, 1,1-diethyl-3-((2-hydroxy-2,2-diphenylacetyl)oxy)-, bromide (1:1)
CID 66247
Sofpironium Bromide
CID 86301316
N-Ethyl-3-piperidyl phenylcyclopentylglycolate
CID 10086
Benzilone
CID 66248
Sofpironium
CID 86301317
(1-Methylpyrrolidin-3-yl) 2-hydroxy-2,2-diphenyl-acetate
CID 26194
Benzilic Acid 1-Ethyl-3-pyrrolidinyl Ester
CID 203042
1-Methyl-3-piperidyl cyclopentylphenylglycolate
CID 425280

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 3-cyclopentyl-3-hydroxy-3-phenylpropanoate?
The IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 3-cyclopentyl-3-hydroxy-3-phenylpropanoate (CID 5284565) is (1,1-dimethylpyrrolidin-1-ium-3-yl) 3-cyclopentyl-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for (1,1-dimethylpyrrolidin-1-ium-3-yl) 3-cyclopentyl-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for (1,1-dimethylpyrrolidin-1-ium-3-yl) 3-cyclopentyl-3-hydroxy-3-phenylpropanoate is C[N+]1(C)CCC(OC(=O)CC(O)(c2ccccc2)C2CCCC2)C1.
What is the InChIKey of (1,1-dimethylpyrrolidin-1-ium-3-yl) 3-cyclopentyl-3-hydroxy-3-phenylpropanoate?
The InChIKey is KCNRMTIWYUWXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30NO3/c1-21(2)13-12-18(15-21)24-19(22)14-20(23,17-10-6-7-11-17)16-8-4-3-5-9-16/h3-5,8-9,17-18,23H,6-7,10-15H2,1-2H3/q+1.
What are the key properties of (1,1-dimethylpyrrolidin-1-ium-3-yl) 3-cyclopentyl-3-hydroxy-3-phenylpropanoate?
(1,1-dimethylpyrrolidin-1-ium-3-yl) 3-cyclopentyl-3-hydroxy-3-phenylpropanoate has a molecular weight of 332.46 g/mol, XLogP of 2.85, 5 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-3-yl) 3-cyclopentyl-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 5284565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).