9,9-dimethyl-7-(1-phenylethyl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-one

C16H21NO3 — CID 19354287

IUPAC9,9-dimethyl-7-(1-phenylethyl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-one
SMILESCC(c1ccccc1)N1CC2(OCCO2)C(C)(C)C1=O
InChIInChI=1S/C16H21NO3/c1-12(13-7-5-4-6-8-13)17-11-16(19-9-10-20-16)15(2,3)14(17)18/h4-8,12H,9-11H2,1-3H3
InChIKeyIJUBOFKVKSUXFD-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.36
Rot. Bonds2

About 9,9-dimethyl-7-(1-phenylethyl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-one

9,9-dimethyl-7-(1-phenylethyl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-one (PubChem CID 19354287) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 9,9-dimethyl-7-(1-phenylethyl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-one.

Molecular Properties

Compound Name9,9-dimethyl-7-(1-phenylethyl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-one
PubChem CID19354287
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name9,9-dimethyl-7-(1-phenylethyl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-one
SMILESCC(c1ccccc1)N1CC2(OCCO2)C(C)(C)C1=O
InChIInChI=1S/C16H21NO3/c1-12(13-7-5-4-6-8-13)17-11-16(19-9-10-20-16)15(2,3)14(17)18/h4-8,12H,9-11H2,1-3H3
InChIKeyIJUBOFKVKSUXFD-UHFFFAOYSA-N
XLogP2.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-7-(1-phenylethyl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-one?
The IUPAC name of 9,9-dimethyl-7-(1-phenylethyl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-one (CID 19354287) is 9,9-dimethyl-7-(1-phenylethyl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-one.
What is the SMILES notation for 9,9-dimethyl-7-(1-phenylethyl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-one?
The canonical SMILES for 9,9-dimethyl-7-(1-phenylethyl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-one is CC(c1ccccc1)N1CC2(OCCO2)C(C)(C)C1=O.
What is the InChIKey of 9,9-dimethyl-7-(1-phenylethyl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-one?
The InChIKey is IJUBOFKVKSUXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(13-7-5-4-6-8-13)17-11-16(19-9-10-20-16)15(2,3)14(17)18/h4-8,12H,9-11H2,1-3H3.
What are the key properties of 9,9-dimethyl-7-(1-phenylethyl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-one?
9,9-dimethyl-7-(1-phenylethyl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-one has a molecular weight of 275.35 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-7-(1-phenylethyl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-one is sourced from PubChem (CID 19354287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).