tert-butyl 6-oxo-7-azaspiro[4.5]dec-2-ene-7-carboxylate

C14H21NO3 — CID 118389998

IUPACtert-butyl 6-oxo-7-azaspiro[4.5]dec-2-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(CC=CC2)C1=O
InChIInChI=1S/C14H21NO3/c1-13(2,3)18-12(17)15-10-6-9-14(11(15)16)7-4-5-8-14/h4-5H,6-10H2,1-3H3
InChIKeyNJZPJSJDYZYHQY-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.88
Rot. Bonds

About tert-butyl 6-oxo-7-azaspiro[4.5]dec-2-ene-7-carboxylate

tert-butyl 6-oxo-7-azaspiro[4.5]dec-2-ene-7-carboxylate (PubChem CID 118389998) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl 6-oxo-7-azaspiro[4.5]dec-2-ene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-oxo-7-azaspiro[4.5]dec-2-ene-7-carboxylate
PubChem CID118389998
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl 6-oxo-7-azaspiro[4.5]dec-2-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(CC=CC2)C1=O
InChIInChI=1S/C14H21NO3/c1-13(2,3)18-12(17)15-10-6-9-14(11(15)16)7-4-5-8-14/h4-5H,6-10H2,1-3H3
InChIKeyNJZPJSJDYZYHQY-UHFFFAOYSA-N
XLogP2.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.88
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 tert-butyl 6-oxo-7-azaspiro[4.5]dec-2-ene-7-carboxylate?
The IUPAC name of tert-butyl 6-oxo-7-azaspiro[4.5]dec-2-ene-7-carboxylate (CID 118389998) is tert-butyl 6-oxo-7-azaspiro[4.5]dec-2-ene-7-carboxylate.
What is the SMILES notation for tert-butyl 6-oxo-7-azaspiro[4.5]dec-2-ene-7-carboxylate?
The canonical SMILES for tert-butyl 6-oxo-7-azaspiro[4.5]dec-2-ene-7-carboxylate is CC(C)(C)OC(=O)N1CCCC2(CC=CC2)C1=O.
What is the InChIKey of tert-butyl 6-oxo-7-azaspiro[4.5]dec-2-ene-7-carboxylate?
The InChIKey is NJZPJSJDYZYHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-13(2,3)18-12(17)15-10-6-9-14(11(15)16)7-4-5-8-14/h4-5H,6-10H2,1-3H3.
What are the key properties of tert-butyl 6-oxo-7-azaspiro[4.5]dec-2-ene-7-carboxylate?
tert-butyl 6-oxo-7-azaspiro[4.5]dec-2-ene-7-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-oxo-7-azaspiro[4.5]dec-2-ene-7-carboxylate is sourced from PubChem (CID 118389998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).