2,3-dimethyl-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)but-2-en-1-one

C13H21NO2 — CID 123899569

IUPAC2,3-dimethyl-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)but-2-en-1-one
SMILESCC(C)=C(C)C(=O)N1CC2(CCOCC2)C1
InChIInChI=1S/C13H21NO2/c1-10(2)11(3)12(15)14-8-13(9-14)4-6-16-7-5-13/h4-9H2,1-3H3
InChIKeyPCTGBMNYERJAPL-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.98
Rot. Bonds1

About 2,3-dimethyl-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)but-2-en-1-one

2,3-dimethyl-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)but-2-en-1-one (PubChem CID 123899569) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2,3-dimethyl-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name2,3-dimethyl-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)but-2-en-1-one
PubChem CID123899569
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2,3-dimethyl-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)but-2-en-1-one
SMILESCC(C)=C(C)C(=O)N1CC2(CCOCC2)C1
InChIInChI=1S/C13H21NO2/c1-10(2)11(3)12(15)14-8-13(9-14)4-6-16-7-5-13/h4-9H2,1-3H3
InChIKeyPCTGBMNYERJAPL-UHFFFAOYSA-N
XLogP1.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)but-2-en-1-one?
The IUPAC name of 2,3-dimethyl-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)but-2-en-1-one (CID 123899569) is 2,3-dimethyl-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)but-2-en-1-one.
What is the SMILES notation for 2,3-dimethyl-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)but-2-en-1-one?
The canonical SMILES for 2,3-dimethyl-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)but-2-en-1-one is CC(C)=C(C)C(=O)N1CC2(CCOCC2)C1.
What is the InChIKey of 2,3-dimethyl-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)but-2-en-1-one?
The InChIKey is PCTGBMNYERJAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-10(2)11(3)12(15)14-8-13(9-14)4-6-16-7-5-13/h4-9H2,1-3H3.
What are the key properties of 2,3-dimethyl-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)but-2-en-1-one?
2,3-dimethyl-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)but-2-en-1-one has a molecular weight of 223.32 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)but-2-en-1-one is sourced from PubChem (CID 123899569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).