(8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate

C13H21NO4 — CID 69116878

IUPAC(8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate
SMILESCC(C)(C)C1CCC2(CC1)CC(OC(=O)O)=NO2
InChIInChI=1S/C13H21NO4/c1-12(2,3)9-4-6-13(7-5-9)8-10(14-18-13)17-11(15)16/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyWJCOGECJRNOREV-UHFFFAOYSA-N
MW255.31 g/mol
LogP3.39
Rot. Bonds

About (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate

(8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate (PubChem CID 69116878) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate.

Molecular Properties

Compound Name(8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate
PubChem CID69116878
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate
SMILESCC(C)(C)C1CCC2(CC1)CC(OC(=O)O)=NO2
InChIInChI=1S/C13H21NO4/c1-12(2,3)9-4-6-13(7-5-9)8-10(14-18-13)17-11(15)16/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyWJCOGECJRNOREV-UHFFFAOYSA-N
XLogP3.39
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate?
The IUPAC name of (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate (CID 69116878) is (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate.
What is the SMILES notation for (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate?
The canonical SMILES for (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate is CC(C)(C)C1CCC2(CC1)CC(OC(=O)O)=NO2.
What is the InChIKey of (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate?
The InChIKey is WJCOGECJRNOREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-12(2,3)9-4-6-13(7-5-9)8-10(14-18-13)17-11(15)16/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate?
(8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate has a molecular weight of 255.31 g/mol, XLogP of 3.39, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate is sourced from PubChem (CID 69116878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).