4-tert-butyl-7-oxa-1-azaspiro[4.4]non-3-ene;ethane

C13H25NO — CID 158568537

IUPAC4-tert-butyl-7-oxa-1-azaspiro[4.4]non-3-ene;ethane
SMILESCC.CC(C)(C)C1=CCNC12CCOC2
InChIInChI=1S/C11H19NO.C2H6/c1-10(2,3)9-4-6-12-11(9)5-7-13-8-11;1-2/h4,12H,5-8H2,1-3H3;1-2H3
InChIKeyHRUDLPRUPGRAAY-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.75
Rot. Bonds

About 4-tert-butyl-7-oxa-1-azaspiro[4.4]non-3-ene;ethane

4-tert-butyl-7-oxa-1-azaspiro[4.4]non-3-ene;ethane (PubChem CID 158568537) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 4-tert-butyl-7-oxa-1-azaspiro[4.4]non-3-ene;ethane.

Molecular Properties

Compound Name4-tert-butyl-7-oxa-1-azaspiro[4.4]non-3-ene;ethane
PubChem CID158568537
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name4-tert-butyl-7-oxa-1-azaspiro[4.4]non-3-ene;ethane
SMILESCC.CC(C)(C)C1=CCNC12CCOC2
InChIInChI=1S/C11H19NO.C2H6/c1-10(2,3)9-4-6-12-11(9)5-7-13-8-11;1-2/h4,12H,5-8H2,1-3H3;1-2H3
InChIKeyHRUDLPRUPGRAAY-UHFFFAOYSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-tert-butyl-7-oxa-1-azaspiro[4.4]non-3-ene;ethane?
The IUPAC name of 4-tert-butyl-7-oxa-1-azaspiro[4.4]non-3-ene;ethane (CID 158568537) is 4-tert-butyl-7-oxa-1-azaspiro[4.4]non-3-ene;ethane.
What is the SMILES notation for 4-tert-butyl-7-oxa-1-azaspiro[4.4]non-3-ene;ethane?
The canonical SMILES for 4-tert-butyl-7-oxa-1-azaspiro[4.4]non-3-ene;ethane is CC.CC(C)(C)C1=CCNC12CCOC2.
What is the InChIKey of 4-tert-butyl-7-oxa-1-azaspiro[4.4]non-3-ene;ethane?
The InChIKey is HRUDLPRUPGRAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO.C2H6/c1-10(2,3)9-4-6-12-11(9)5-7-13-8-11;1-2/h4,12H,5-8H2,1-3H3;1-2H3.
What are the key properties of 4-tert-butyl-7-oxa-1-azaspiro[4.4]non-3-ene;ethane?
4-tert-butyl-7-oxa-1-azaspiro[4.4]non-3-ene;ethane has a molecular weight of 211.35 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-7-oxa-1-azaspiro[4.4]non-3-ene;ethane is sourced from PubChem (CID 158568537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).