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

C22H28ClNO3 — CID 18239

IUPAC(1-ethylpyrrolidin-1-ium-3-yl) 2-ethoxy-2,2-diphenylacetate chloride
SMILESCCOC(C(=O)OC1CC[NH+](CC)C1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C22H27NO3.ClH/c1-3-23-16-15-20(17-23)26-21(24)22(25-4-2,18-11-7-5-8-12-18)19-13-9-6-10-14-19;/h5-14,20H,3-4,15-17H2,1-2H3;1H
InChIKeyKKQWBZPXBQQVBN-UHFFFAOYSA-N
MW389.92 g/mol
LogP-0.81
Rot. Bonds7

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

(1-ethylpyrrolidin-1-ium-3-yl) 2-ethoxy-2,2-diphenylacetate chloride (PubChem CID 18239) has the molecular formula C22H28ClNO3 and a molecular weight of 389.92 g/mol. Its IUPAC name is (1-ethylpyrrolidin-1-ium-3-yl) 2-ethoxy-2,2-diphenylacetate chloride.

Molecular Properties

Compound Name(1-ethylpyrrolidin-1-ium-3-yl) 2-ethoxy-2,2-diphenylacetate chloride
PubChem CID18239
Molecular FormulaC22H28ClNO3
Molecular Weight389.92 g/mol
Exact Mass389.18
IUPAC Name(1-ethylpyrrolidin-1-ium-3-yl) 2-ethoxy-2,2-diphenylacetate chloride
SMILESCCOC(C(=O)OC1CC[NH+](CC)C1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C22H27NO3.ClH/c1-3-23-16-15-20(17-23)26-21(24)22(25-4-2,18-11-7-5-8-12-18)19-13-9-6-10-14-19;/h5-14,20H,3-4,15-17H2,1-2H3;1H
InChIKeyKKQWBZPXBQQVBN-UHFFFAOYSA-N
XLogP-0.81
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.92
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Propiverine
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-ethoxy-2,2-diphenylacetate chloride?
The IUPAC name of (1-ethylpyrrolidin-1-ium-3-yl) 2-ethoxy-2,2-diphenylacetate chloride (CID 18239) is (1-ethylpyrrolidin-1-ium-3-yl) 2-ethoxy-2,2-diphenylacetate chloride.
What is the SMILES notation for (1-ethylpyrrolidin-1-ium-3-yl) 2-ethoxy-2,2-diphenylacetate chloride?
The canonical SMILES for (1-ethylpyrrolidin-1-ium-3-yl) 2-ethoxy-2,2-diphenylacetate chloride is CCOC(C(=O)OC1CC[NH+](CC)C1)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of (1-ethylpyrrolidin-1-ium-3-yl) 2-ethoxy-2,2-diphenylacetate chloride?
The InChIKey is KKQWBZPXBQQVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3.ClH/c1-3-23-16-15-20(17-23)26-21(24)22(25-4-2,18-11-7-5-8-12-18)19-13-9-6-10-14-19;/h5-14,20H,3-4,15-17H2,1-2H3;1H.
What are the key properties of (1-ethylpyrrolidin-1-ium-3-yl) 2-ethoxy-2,2-diphenylacetate chloride?
(1-ethylpyrrolidin-1-ium-3-yl) 2-ethoxy-2,2-diphenylacetate chloride has a molecular weight of 389.92 g/mol, XLogP of -0.81, 7 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-ethoxy-2,2-diphenylacetate chloride is sourced from PubChem (CID 18239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).