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

C13H21NO4 — CID 69117136

IUPAC(4-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate
SMILESCCCCC1C(OC(=O)O)=NOC12CCCCC2
InChIInChI=1S/C13H21NO4/c1-2-3-7-10-11(17-12(15)16)14-18-13(10)8-5-4-6-9-13/h10H,2-9H2,1H3,(H,15,16)
InChIKeyZZQIIUXWCSKCDC-UHFFFAOYSA-N
MW255.31 g/mol
LogP3.53
Rot. Bonds3

About (4-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate

(4-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate (PubChem CID 69117136) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (4-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate.

Molecular Properties

Compound Name(4-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate
PubChem CID69117136
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(4-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate
SMILESCCCCC1C(OC(=O)O)=NOC12CCCCC2
InChIInChI=1S/C13H21NO4/c1-2-3-7-10-11(17-12(15)16)14-18-13(10)8-5-4-6-9-13/h10H,2-9H2,1H3,(H,15,16)
InChIKeyZZQIIUXWCSKCDC-UHFFFAOYSA-N
XLogP3.53
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-Tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate
CID 69116536
[8-(2-Methylbutan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl] hydrogen carbonate
CID 69116786
(8-Tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate
CID 69116878
(8-Cyclohexyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate
CID 69117000
3-(4-Cyclohexylbutyl)-1,4,2-dioxazol-5-one
CID 153633145
3-(5-Cyclohexyl-4-methylpentyl)-1,4,2-dioxazol-5-one
CID 154981439
3-[(1-Hydroxycyclohexyl)methyl]-1,4,2-dioxazol-5-one
CID 12885298

Frequently Asked Questions

What is the IUPAC name of (4-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate?
The IUPAC name of (4-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate (CID 69117136) is (4-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate.
What is the SMILES notation for (4-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate?
The canonical SMILES for (4-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate is CCCCC1C(OC(=O)O)=NOC12CCCCC2.
What is the InChIKey of (4-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate?
The InChIKey is ZZQIIUXWCSKCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-2-3-7-10-11(17-12(15)16)14-18-13(10)8-5-4-6-9-13/h10H,2-9H2,1H3,(H,15,16).
What are the key properties of (4-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate?
(4-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 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) hydrogen carbonate is sourced from PubChem (CID 69117136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).