1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2,3-dimethylbutan-1-one

C12H21NO3 — CID 130949860

IUPAC1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2,3-dimethylbutan-1-one
SMILESCC(C)C(C)C(=O)N1CCC2(C1)OCCO2
InChIInChI=1S/C12H21NO3/c1-9(2)10(3)11(14)13-5-4-12(8-13)15-6-7-16-12/h9-10H,4-8H2,1-3H3
InChIKeyRSNCAIGVGUTZGQ-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.25
Rot. Bonds2

About 1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2,3-dimethylbutan-1-one

1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2,3-dimethylbutan-1-one (PubChem CID 130949860) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2,3-dimethylbutan-1-one
PubChem CID130949860
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2,3-dimethylbutan-1-one
SMILESCC(C)C(C)C(=O)N1CCC2(C1)OCCO2
InChIInChI=1S/C12H21NO3/c1-9(2)10(3)11(14)13-5-4-12(8-13)15-6-7-16-12/h9-10H,4-8H2,1-3H3
InChIKeyRSNCAIGVGUTZGQ-UHFFFAOYSA-N
XLogP1.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.25
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-7-azaspiro[4.4]nonan-7-yl)-2,3-dimethylbutan-1-one?
The IUPAC name of 1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2,3-dimethylbutan-1-one (CID 130949860) is 1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2,3-dimethylbutan-1-one?
The canonical SMILES for 1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2,3-dimethylbutan-1-one is CC(C)C(C)C(=O)N1CCC2(C1)OCCO2.
What is the InChIKey of 1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2,3-dimethylbutan-1-one?
The InChIKey is RSNCAIGVGUTZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(2)10(3)11(14)13-5-4-12(8-13)15-6-7-16-12/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2,3-dimethylbutan-1-one?
1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2,3-dimethylbutan-1-one has a molecular weight of 227.30 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2,3-dimethylbutan-1-one is sourced from PubChem (CID 130949860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).