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

C20H24ClNO3 — CID 18235

IUPAC(1-methylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride
SMILESCOC(C(=O)OC1CC[NH+](C)C1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C20H23NO3.ClH/c1-21-14-13-18(15-21)24-19(22)20(23-2,16-9-5-3-6-10-16)17-11-7-4-8-12-17;/h3-12,18H,13-15H2,1-2H3;1H
InChIKeyGFWARCPMBIJTLT-UHFFFAOYSA-N
MW361.87 g/mol
LogP-1.59
Rot. Bonds5

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

(1-methylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride (PubChem CID 18235) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is (1-methylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride.

Molecular Properties

Compound Name(1-methylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride
PubChem CID18235
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC Name(1-methylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride
SMILESCOC(C(=O)OC1CC[NH+](C)C1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C20H23NO3.ClH/c1-21-14-13-18(15-21)24-19(22)20(23-2,16-9-5-3-6-10-16)17-11-7-4-8-12-17;/h3-12,18H,13-15H2,1-2H3;1H
InChIKeyGFWARCPMBIJTLT-UHFFFAOYSA-N
XLogP-1.59
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 5-1.59
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-methylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride?
The IUPAC name of (1-methylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride (CID 18235) is (1-methylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride.
What is the SMILES notation for (1-methylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride?
The canonical SMILES for (1-methylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride is COC(C(=O)OC1CC[NH+](C)C1)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of (1-methylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride?
The InChIKey is GFWARCPMBIJTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3.ClH/c1-21-14-13-18(15-21)24-19(22)20(23-2,16-9-5-3-6-10-16)17-11-7-4-8-12-17;/h3-12,18H,13-15H2,1-2H3;1H.
What are the key properties of (1-methylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride?
(1-methylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride has a molecular weight of 361.87 g/mol, XLogP of -1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolidin-1-ium-3-yl) 2-methoxy-2,2-diphenylacetate chloride is sourced from PubChem (CID 18235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).