[(3R)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate

C22H32NO5+ — CID 86301317

💊View drug profile → sofpironium bromide
IUPAC[(3R)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESCCOC(=O)C[N+]1(C)CC[C@@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C22H32NO5/c1-3-27-20(24)16-23(2)14-13-19(15-23)28-21(25)22(26,18-11-7-8-12-18)17-9-5-4-6-10-17/h4-6,9-10,18-19,26H,3,7-8,11-16H2,1-2H3/q+1/t19-,22+,23?/m1/s1
InChIKeySEVCTUCCZYBJER-BSJAROSPSA-N
MW390.50 g/mol
LogP2.39
Rot. Bonds7

About [(3R)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate

[(3R)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 86301317) has the molecular formula C22H32NO5+ and a molecular weight of 390.50 g/mol. Its IUPAC name is [(3R)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(3R)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
PubChem CID86301317
Molecular FormulaC22H32NO5+
Molecular Weight390.50 g/mol
Exact Mass390.23
IUPAC Name[(3R)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESCCOC(=O)C[N+]1(C)CC[C@@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C22H32NO5/c1-3-27-20(24)16-23(2)14-13-19(15-23)28-21(25)22(26,18-11-7-8-12-18)17-9-5-4-6-10-17/h4-6,9-10,18-19,26H,3,7-8,11-16H2,1-2H3/q+1/t19-,22+,23?/m1/s1
InChIKeySEVCTUCCZYBJER-BSJAROSPSA-N
XLogP2.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.39
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

Glycopyrrolate
CID 11693
Benactyzine
CID 9330
Glycopyrronium
CID 3494
Mepenzolate
CID 4057
Oxyphenonium
CID 5749
Oxyphenonium Bromide
CID 5748
Pipenzolate
CID 4832
Benactyzine Hydrochloride
CID 66448
Benzeneacetic acid, alpha-hydroxy-alpha-phenyl-, 1-methyl-3-piperidinyl ester
CID 62495
1-Ethyl-3-piperidinyl alpha-hydroxy-alpha-phenylbenzeneacetate
CID 62504
Sofpironium Bromide
CID 86301316
Pyrrolidinium, 1,1-diethyl-3-((2-hydroxy-2,2-diphenylacetyl)oxy)-, bromide (1:1)
CID 66247

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [(3R)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 86301317) is [(3R)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(3R)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(3R)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate is CCOC(=O)C[N+]1(C)CC[C@@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1.
What is the InChIKey of [(3R)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The InChIKey is SEVCTUCCZYBJER-BSJAROSPSA-N. The full InChI is InChI=1S/C22H32NO5/c1-3-27-20(24)16-23(2)14-13-19(15-23)28-21(25)22(26,18-11-7-8-12-18)17-9-5-4-6-10-17/h4-6,9-10,18-19,26H,3,7-8,11-16H2,1-2H3/q+1/t19-,22+,23?/m1/s1.
What are the key properties of [(3R)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
[(3R)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 390.50 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 86301317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).