(1-methyl-1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate

C23H29NO4 — CID 6337695

IUPAC(1-methyl-1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate
SMILESCCCOC(C(=O)OC1CC[N+](C)([O-])CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29NO4/c1-3-18-27-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)28-21-14-16-24(2,26)17-15-21/h4-13,21H,3,14-18H2,1-2H3
InChIKeyUCEROFWFVDOVSQ-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.01
Rot. Bonds7

About (1-methyl-1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate

(1-methyl-1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate (PubChem CID 6337695) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is (1-methyl-1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate.

Molecular Properties

Compound Name(1-methyl-1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate
PubChem CID6337695
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name(1-methyl-1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate
SMILESCCCOC(C(=O)OC1CC[N+](C)([O-])CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29NO4/c1-3-18-27-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)28-21-14-16-24(2,26)17-15-21/h4-13,21H,3,14-18H2,1-2H3
InChIKeyUCEROFWFVDOVSQ-UHFFFAOYSA-N
XLogP4.01
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate?
The IUPAC name of (1-methyl-1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate (CID 6337695) is (1-methyl-1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate.
What is the SMILES notation for (1-methyl-1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate?
The canonical SMILES for (1-methyl-1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate is CCCOC(C(=O)OC1CC[N+](C)([O-])CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1-methyl-1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate?
The InChIKey is UCEROFWFVDOVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-3-18-27-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)28-21-14-16-24(2,26)17-15-21/h4-13,21H,3,14-18H2,1-2H3.
What are the key properties of (1-methyl-1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate?
(1-methyl-1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate has a molecular weight of 383.49 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate is sourced from PubChem (CID 6337695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).