8-(2-methylbutan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid

C14H23NO3 — CID 67316341

IUPAC8-(2-methylbutan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
SMILESCCC(C)(C)C1CCC2(CC1)CC(C(=O)O)=NO2
InChIInChI=1S/C14H23NO3/c1-4-13(2,3)10-5-7-14(8-6-10)9-11(12(16)17)15-18-14/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyZKROPNPJGVIZOI-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.21
Rot. Bonds3

About 8-(2-methylbutan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid

8-(2-methylbutan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid (PubChem CID 67316341) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 8-(2-methylbutan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name8-(2-methylbutan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
PubChem CID67316341
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name8-(2-methylbutan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
SMILESCCC(C)(C)C1CCC2(CC1)CC(C(=O)O)=NO2
InChIInChI=1S/C14H23NO3/c1-4-13(2,3)10-5-7-14(8-6-10)9-11(12(16)17)15-18-14/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyZKROPNPJGVIZOI-UHFFFAOYSA-N
XLogP3.21
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methylbutan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
The IUPAC name of 8-(2-methylbutan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid (CID 67316341) is 8-(2-methylbutan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid.
What is the SMILES notation for 8-(2-methylbutan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
The canonical SMILES for 8-(2-methylbutan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid is CCC(C)(C)C1CCC2(CC1)CC(C(=O)O)=NO2.
What is the InChIKey of 8-(2-methylbutan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
The InChIKey is ZKROPNPJGVIZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-4-13(2,3)10-5-7-14(8-6-10)9-11(12(16)17)15-18-14/h10H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 8-(2-methylbutan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
8-(2-methylbutan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid has a molecular weight of 253.34 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylbutan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid is sourced from PubChem (CID 67316341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).