[3-(benzoyloxymethyl)-7,7-diethyl-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]oxidanium

C21H32NO5+ — CID 147033211

IUPAC[3-(benzoyloxymethyl)-7,7-diethyl-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]oxidanium
SMILESCCC1(CC)CC2(CC(C)(C)N1[OH2+])OCC(COC(=O)c1ccccc1)O2
InChIInChI=1S/C21H31NO5/c1-5-20(6-2)15-21(14-19(3,4)22(20)24)26-13-17(27-21)12-25-18(23)16-10-8-7-9-11-16/h7-11,17,24H,5-6,12-15H2,1-4H3/p+1
InChIKeyAXZQHYXJKGHQFN-UHFFFAOYSA-O
MW378.49 g/mol
LogP3.03
Rot. Bonds5

About [3-(benzoyloxymethyl)-7,7-diethyl-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]oxidanium

[3-(benzoyloxymethyl)-7,7-diethyl-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]oxidanium (PubChem CID 147033211) has the molecular formula C21H32NO5+ and a molecular weight of 378.49 g/mol. Its IUPAC name is [3-(benzoyloxymethyl)-7,7-diethyl-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]oxidanium.

Molecular Properties

Compound Name[3-(benzoyloxymethyl)-7,7-diethyl-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]oxidanium
PubChem CID147033211
Molecular FormulaC21H32NO5+
Molecular Weight378.49 g/mol
Exact Mass378.23
IUPAC Name[3-(benzoyloxymethyl)-7,7-diethyl-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]oxidanium
SMILESCCC1(CC)CC2(CC(C)(C)N1[OH2+])OCC(COC(=O)c1ccccc1)O2
InChIInChI=1S/C21H31NO5/c1-5-20(6-2)15-21(14-19(3,4)22(20)24)26-13-17(27-21)12-25-18(23)16-10-8-7-9-11-16/h7-11,17,24H,5-6,12-15H2,1-4H3/p+1
InChIKeyAXZQHYXJKGHQFN-UHFFFAOYSA-O
XLogP3.03
TPSA70.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(Benzoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl acetate
CID 569354
1-(Acetyloxy)-2,2,6,6-tetramethylpiperidin-4-yl benzoate
CID 587733
4-hydroxy-TEMPO benzoate
CID 2847363
2,2,6,6-Tetramethyl-4-piperidyl benzoate
CID 579967
N-(2-benzoyloxy-1-phenylethoxy)-2,2,6,6-tetramethylpiperidine
CID 10959894
1,4-Dioxa-8-azaspiro[4.5]decan-8-yl benzoate
CID 126455167
1-(Benzoyloxy)-2,2,6,6-tetramethylpiperidin-4-yl benzoate
CID 571412
Methyl 2-[3-acetyloxy-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropyl]benzoate
CID 101430931
1-Hydroxy-4-benzoyloxy-2,2,6,6-tetramethylpiperidine
CID 688178
Di(2,2,6,6-tetramethyl-1-oxyl-4-piperidyl) phthalate
CID 1222549
2,2,6,6-Tetramethyl-4-benzoyloxypiperidine 1-oxide
CID 21421452
4-Hydroxy-2,2,6,6-tetramethylpiperidinyloxy benzoate
CID 87999157

Frequently Asked Questions

What is the IUPAC name of [3-(benzoyloxymethyl)-7,7-diethyl-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]oxidanium?
The IUPAC name of [3-(benzoyloxymethyl)-7,7-diethyl-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]oxidanium (CID 147033211) is [3-(benzoyloxymethyl)-7,7-diethyl-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]oxidanium.
What is the SMILES notation for [3-(benzoyloxymethyl)-7,7-diethyl-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]oxidanium?
The canonical SMILES for [3-(benzoyloxymethyl)-7,7-diethyl-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]oxidanium is CCC1(CC)CC2(CC(C)(C)N1[OH2+])OCC(COC(=O)c1ccccc1)O2.
What is the InChIKey of [3-(benzoyloxymethyl)-7,7-diethyl-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]oxidanium?
The InChIKey is AXZQHYXJKGHQFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H31NO5/c1-5-20(6-2)15-21(14-19(3,4)22(20)24)26-13-17(27-21)12-25-18(23)16-10-8-7-9-11-16/h7-11,17,24H,5-6,12-15H2,1-4H3/p+1.
What are the key properties of [3-(benzoyloxymethyl)-7,7-diethyl-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]oxidanium?
[3-(benzoyloxymethyl)-7,7-diethyl-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]oxidanium has a molecular weight of 378.49 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzoyloxymethyl)-7,7-diethyl-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]oxidanium is sourced from PubChem (CID 147033211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).