7-tert-butyl-2-methoxy-1-oxa-7-azaspiro[4.4]non-3-en-8-one

C12H19NO3 — CID 86231685

IUPAC7-tert-butyl-2-methoxy-1-oxa-7-azaspiro[4.4]non-3-en-8-one
SMILESCOC1C=CC2(CC(=O)N(C(C)(C)C)C2)O1
InChIInChI=1S/C12H19NO3/c1-11(2,3)13-8-12(7-9(13)14)6-5-10(15-4)16-12/h5-6,10H,7-8H2,1-4H3
InChIKeyCVBGPWQCFYEHJO-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.31
Rot. Bonds1

About 7-tert-butyl-2-methoxy-1-oxa-7-azaspiro[4.4]non-3-en-8-one

7-tert-butyl-2-methoxy-1-oxa-7-azaspiro[4.4]non-3-en-8-one (PubChem CID 86231685) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 7-tert-butyl-2-methoxy-1-oxa-7-azaspiro[4.4]non-3-en-8-one.

Molecular Properties

Compound Name7-tert-butyl-2-methoxy-1-oxa-7-azaspiro[4.4]non-3-en-8-one
PubChem CID86231685
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name7-tert-butyl-2-methoxy-1-oxa-7-azaspiro[4.4]non-3-en-8-one
SMILESCOC1C=CC2(CC(=O)N(C(C)(C)C)C2)O1
InChIInChI=1S/C12H19NO3/c1-11(2,3)13-8-12(7-9(13)14)6-5-10(15-4)16-12/h5-6,10H,7-8H2,1-4H3
InChIKeyCVBGPWQCFYEHJO-UHFFFAOYSA-N
XLogP1.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-methoxy-1-oxa-7-azaspiro[4.4]non-3-en-8-one?
The IUPAC name of 7-tert-butyl-2-methoxy-1-oxa-7-azaspiro[4.4]non-3-en-8-one (CID 86231685) is 7-tert-butyl-2-methoxy-1-oxa-7-azaspiro[4.4]non-3-en-8-one.
What is the SMILES notation for 7-tert-butyl-2-methoxy-1-oxa-7-azaspiro[4.4]non-3-en-8-one?
The canonical SMILES for 7-tert-butyl-2-methoxy-1-oxa-7-azaspiro[4.4]non-3-en-8-one is COC1C=CC2(CC(=O)N(C(C)(C)C)C2)O1.
What is the InChIKey of 7-tert-butyl-2-methoxy-1-oxa-7-azaspiro[4.4]non-3-en-8-one?
The InChIKey is CVBGPWQCFYEHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-11(2,3)13-8-12(7-9(13)14)6-5-10(15-4)16-12/h5-6,10H,7-8H2,1-4H3.
What are the key properties of 7-tert-butyl-2-methoxy-1-oxa-7-azaspiro[4.4]non-3-en-8-one?
7-tert-butyl-2-methoxy-1-oxa-7-azaspiro[4.4]non-3-en-8-one has a molecular weight of 225.29 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-methoxy-1-oxa-7-azaspiro[4.4]non-3-en-8-one is sourced from PubChem (CID 86231685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).