1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-phenylbutan-1-one

C17H23NO3 — CID 2970422

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCC2(CC1)OCCO2)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-2-15(14-6-4-3-5-7-14)16(19)18-10-8-17(9-11-18)20-12-13-21-17/h3-7,15H,2,8-13H2,1H3
InChIKeyMERZLHOBEGLSIZ-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.55
Rot. Bonds3

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-phenylbutan-1-one

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-phenylbutan-1-one (PubChem CID 2970422) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-phenylbutan-1-one
PubChem CID2970422
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCC2(CC1)OCCO2)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-2-15(14-6-4-3-5-7-14)16(19)18-10-8-17(9-11-18)20-12-13-21-17/h3-7,15H,2,8-13H2,1H3
InChIKeyMERZLHOBEGLSIZ-UHFFFAOYSA-N
XLogP2.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-phenylbutan-1-one?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-phenylbutan-1-one (CID 2970422) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-phenylbutan-1-one.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-phenylbutan-1-one?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-phenylbutan-1-one is CCC(C(=O)N1CCC2(CC1)OCCO2)c1ccccc1.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-phenylbutan-1-one?
The InChIKey is MERZLHOBEGLSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-15(14-6-4-3-5-7-14)16(19)18-10-8-17(9-11-18)20-12-13-21-17/h3-7,15H,2,8-13H2,1H3.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-phenylbutan-1-one?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-phenylbutan-1-one has a molecular weight of 289.37 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-phenylbutan-1-one is sourced from PubChem (CID 2970422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).