(1-ethylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride

C21H26ClNO3 — CID 18237

IUPAC(1-ethylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride
SMILESCC[NH+]1CCC(OC(=O)C(OC)(c2ccccc2)c2ccccc2)C1.[Cl-]
InChIInChI=1S/C21H25NO3.ClH/c1-3-22-15-14-19(16-22)25-20(23)21(24-2,17-10-6-4-7-11-17)18-12-8-5-9-13-18;/h4-13,19H,3,14-16H2,1-2H3;1H
InChIKeyKAZUCVGQPOZNHD-UHFFFAOYSA-N
MW375.90 g/mol
LogP-1.20
Rot. Bonds6

About (1-ethylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride

(1-ethylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride (PubChem CID 18237) has the molecular formula C21H26ClNO3 and a molecular weight of 375.90 g/mol. Its IUPAC name is (1-ethylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride.

Molecular Properties

Compound Name(1-ethylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride
PubChem CID18237
Molecular FormulaC21H26ClNO3
Molecular Weight375.90 g/mol
Exact Mass375.16
IUPAC Name(1-ethylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride
SMILESCC[NH+]1CCC(OC(=O)C(OC)(c2ccccc2)c2ccccc2)C1.[Cl-]
InChIInChI=1S/C21H25NO3.ClH/c1-3-22-15-14-19(16-22)25-20(23)21(24-2,17-10-6-4-7-11-17)18-12-8-5-9-13-18;/h4-13,19H,3,14-16H2,1-2H3;1H
InChIKeyKAZUCVGQPOZNHD-UHFFFAOYSA-N
XLogP-1.20
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 4942
Dimenoxadol
CID 17036
Pargeverine
CID 17700
Propiverine Hydrochloride
CID 441412
Pyrrolidinium, 1,1-diethyl-3-((2-hydroxy-2,2-diphenylacetyl)oxy)-, bromide (1:1)
CID 66247
Pipoxolan Hydrochloride
CID 28931
Denaverine
CID 71130
Benzeneacetic acid, alpha-(2-ethylbutoxy)-alpha-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride (1:1)
CID 9866796
Benzeneacetic Acid, alpha-phenyl-alpha-(2-propyn-1-yloxy)-, 2-(dimethylamino)ethyl Ester, Hydrochloride (1:1)
CID 53398649
Benzilone
CID 66248
(1-Methylpyrrolidin-3-yl) 2-hydroxy-2,2-diphenyl-acetate
CID 26194
Benzilic Acid 1-Ethyl-3-pyrrolidinyl Ester
CID 203042

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride?
The IUPAC name of (1-ethylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride (CID 18237) is (1-ethylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride.
What is the SMILES notation for (1-ethylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride?
The canonical SMILES for (1-ethylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride is CC[NH+]1CCC(OC(=O)C(OC)(c2ccccc2)c2ccccc2)C1.[Cl-].
What is the InChIKey of (1-ethylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride?
The InChIKey is KAZUCVGQPOZNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3.ClH/c1-3-22-15-14-19(16-22)25-20(23)21(24-2,17-10-6-4-7-11-17)18-12-8-5-9-13-18;/h4-13,19H,3,14-16H2,1-2H3;1H.
What are the key properties of (1-ethylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride?
(1-ethylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride has a molecular weight of 375.90 g/mol, XLogP of -1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride is sourced from PubChem (CID 18237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).