4-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid

C13H21NO3 — CID 69116535

IUPAC4-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
SMILESCC(C)(C)C1C(C(=O)O)=NOC12CCCCC2
InChIInChI=1S/C13H21NO3/c1-12(2,3)10-9(11(15)16)14-17-13(10)7-5-4-6-8-13/h10H,4-8H2,1-3H3,(H,15,16)
InChIKeyAXFRSNLAHXYEEQ-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.82
Rot. Bonds1

About 4-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid

4-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid (PubChem CID 69116535) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
PubChem CID69116535
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
SMILESCC(C)(C)C1C(C(=O)O)=NOC12CCCCC2
InChIInChI=1S/C13H21NO3/c1-12(2,3)10-9(11(15)16)14-17-13(10)7-5-4-6-8-13/h10H,4-8H2,1-3H3,(H,15,16)
InChIKeyAXFRSNLAHXYEEQ-UHFFFAOYSA-N
XLogP2.82
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
The IUPAC name of 4-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid (CID 69116535) is 4-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
The canonical SMILES for 4-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid is CC(C)(C)C1C(C(=O)O)=NOC12CCCCC2.
What is the InChIKey of 4-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
The InChIKey is AXFRSNLAHXYEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-12(2,3)10-9(11(15)16)14-17-13(10)7-5-4-6-8-13/h10H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 4-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
4-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid is sourced from PubChem (CID 69116535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).