(1-methylpiperidin-1-ium-4-yl) 2-methoxy-2,2-diphenylacetate chloride

C21H26ClNO3 — CID 17973

IUPAC(1-methylpiperidin-1-ium-4-yl) 2-methoxy-2,2-diphenylacetate chloride
SMILESCOC(C(=O)OC1CC[NH+](C)CC1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C21H25NO3.ClH/c1-22-15-13-19(14-16-22)25-20(23)21(24-2,17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-12,19H,13-16H2,1-2H3;1H
InChIKeyQPKXEEYVMNDLBQ-UHFFFAOYSA-N
MW375.90 g/mol
LogP-1.20
Rot. Bonds5

About (1-methylpiperidin-1-ium-4-yl) 2-methoxy-2,2-diphenylacetate chloride

(1-methylpiperidin-1-ium-4-yl) 2-methoxy-2,2-diphenylacetate chloride (PubChem CID 17973) has the molecular formula C21H26ClNO3 and a molecular weight of 375.90 g/mol. Its IUPAC name is (1-methylpiperidin-1-ium-4-yl) 2-methoxy-2,2-diphenylacetate chloride.

Molecular Properties

Compound Name(1-methylpiperidin-1-ium-4-yl) 2-methoxy-2,2-diphenylacetate chloride
PubChem CID17973
Molecular FormulaC21H26ClNO3
Molecular Weight375.90 g/mol
Exact Mass375.16
IUPAC Name(1-methylpiperidin-1-ium-4-yl) 2-methoxy-2,2-diphenylacetate chloride
SMILESCOC(C(=O)OC1CC[NH+](C)CC1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C21H25NO3.ClH/c1-22-15-13-19(14-16-22)25-20(23)21(24-2,17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-12,19H,13-16H2,1-2H3;1H
InChIKeyQPKXEEYVMNDLBQ-UHFFFAOYSA-N
XLogP-1.20
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-1-ium-4-yl) 2-methoxy-2,2-diphenylacetate chloride?
The IUPAC name of (1-methylpiperidin-1-ium-4-yl) 2-methoxy-2,2-diphenylacetate chloride (CID 17973) is (1-methylpiperidin-1-ium-4-yl) 2-methoxy-2,2-diphenylacetate chloride.
What is the SMILES notation for (1-methylpiperidin-1-ium-4-yl) 2-methoxy-2,2-diphenylacetate chloride?
The canonical SMILES for (1-methylpiperidin-1-ium-4-yl) 2-methoxy-2,2-diphenylacetate chloride is COC(C(=O)OC1CC[NH+](C)CC1)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of (1-methylpiperidin-1-ium-4-yl) 2-methoxy-2,2-diphenylacetate chloride?
The InChIKey is QPKXEEYVMNDLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3.ClH/c1-22-15-13-19(14-16-22)25-20(23)21(24-2,17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-12,19H,13-16H2,1-2H3;1H.
What are the key properties of (1-methylpiperidin-1-ium-4-yl) 2-methoxy-2,2-diphenylacetate chloride?
(1-methylpiperidin-1-ium-4-yl) 2-methoxy-2,2-diphenylacetate chloride has a molecular weight of 375.90 g/mol, XLogP of -1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-1-ium-4-yl) 2-methoxy-2,2-diphenylacetate chloride is sourced from PubChem (CID 17973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).