8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid;ethyl 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate

C28H46N2O6 — CID 162179898

IUPAC8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid;ethyl 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate
SMILESCC(C)(C)C1CCC2(CC1)CC(C(=O)O)=NO2.CCOC(=O)C1=NOC2(CCC(C(C)(C)C)CC2)C1
InChIInChI=1S/C15H25NO3.C13H21NO3/c1-5-18-13(17)12-10-15(19-16-12)8-6-11(7-9-15)14(2,3)4;1-12(2,3)9-4-6-13(7-5-9)8-10(11(15)16)14-17-13/h11H,5-10H2,1-4H3;9H,4-8H2,1-3H3,(H,15,16)
InChIKeyZOWOAIFJMMXXFF-UHFFFAOYSA-N
MW506.68 g/mol
LogP6.12
Rot. Bonds3

About 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid;ethyl 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate

8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid;ethyl 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate (PubChem CID 162179898) has the molecular formula C28H46N2O6 and a molecular weight of 506.68 g/mol. Its IUPAC name is 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid;ethyl 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate.

Molecular Properties

Compound Name8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid;ethyl 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate
PubChem CID162179898
Molecular FormulaC28H46N2O6
Molecular Weight506.68 g/mol
Exact Mass506.34
IUPAC Name8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid;ethyl 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate
SMILESCC(C)(C)C1CCC2(CC1)CC(C(=O)O)=NO2.CCOC(=O)C1=NOC2(CCC(C(C)(C)C)CC2)C1
InChIInChI=1S/C15H25NO3.C13H21NO3/c1-5-18-13(17)12-10-15(19-16-12)8-6-11(7-9-15)14(2,3)4;1-12(2,3)9-4-6-13(7-5-9)8-10(11(15)16)14-17-13/h11H,5-10H2,1-4H3;9H,4-8H2,1-3H3,(H,15,16)
InChIKeyZOWOAIFJMMXXFF-UHFFFAOYSA-N
XLogP6.12
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid;ethyl 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate?
The IUPAC name of 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid;ethyl 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate (CID 162179898) is 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid;ethyl 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate.
What is the SMILES notation for 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid;ethyl 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate?
The canonical SMILES for 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid;ethyl 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate is CC(C)(C)C1CCC2(CC1)CC(C(=O)O)=NO2.CCOC(=O)C1=NOC2(CCC(C(C)(C)C)CC2)C1.
What is the InChIKey of 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid;ethyl 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate?
The InChIKey is ZOWOAIFJMMXXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3.C13H21NO3/c1-5-18-13(17)12-10-15(19-16-12)8-6-11(7-9-15)14(2,3)4;1-12(2,3)9-4-6-13(7-5-9)8-10(11(15)16)14-17-13/h11H,5-10H2,1-4H3;9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid;ethyl 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate?
8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid;ethyl 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate has a molecular weight of 506.68 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid;ethyl 8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate is sourced from PubChem (CID 162179898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).