(7,7-diethyl-8-hydroxy-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate

C21H31NO5 — CID 91558020

IUPAC(7,7-diethyl-8-hydroxy-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate
SMILESCCC1(CC)CC2(CC(C)(C)N1O)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
InChIKeyAXZQHYXJKGHQFN-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.78
Rot. Bonds5

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

(7,7-diethyl-8-hydroxy-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate (PubChem CID 91558020) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is (7,7-diethyl-8-hydroxy-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate.

Molecular Properties

Compound Name(7,7-diethyl-8-hydroxy-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate
PubChem CID91558020
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name(7,7-diethyl-8-hydroxy-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate
SMILESCCC1(CC)CC2(CC(C)(C)N1O)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
InChIKeyAXZQHYXJKGHQFN-UHFFFAOYSA-N
XLogP3.78
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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 (7,7-diethyl-8-hydroxy-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate?
The IUPAC name of (7,7-diethyl-8-hydroxy-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate (CID 91558020) is (7,7-diethyl-8-hydroxy-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate.
What is the SMILES notation for (7,7-diethyl-8-hydroxy-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate?
The canonical SMILES for (7,7-diethyl-8-hydroxy-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate is CCC1(CC)CC2(CC(C)(C)N1O)OCC(COC(=O)c1ccccc1)O2.
What is the InChIKey of (7,7-diethyl-8-hydroxy-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate?
The InChIKey is AXZQHYXJKGHQFN-UHFFFAOYSA-N. 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.
What are the key properties of (7,7-diethyl-8-hydroxy-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate?
(7,7-diethyl-8-hydroxy-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate has a molecular weight of 377.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-diethyl-8-hydroxy-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl benzoate is sourced from PubChem (CID 91558020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).