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

C13H21NO3 — CID 69117134

IUPAC4-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
SMILESCCCCC1C(C(=O)O)=NOC12CCCCC2
InChIInChI=1S/C13H21NO3/c1-2-3-7-10-11(12(15)16)14-17-13(10)8-5-4-6-9-13/h10H,2-9H2,1H3,(H,15,16)
InChIKeyVOKKHUGJNNTKMQ-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.97
Rot. Bonds4

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

4-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid (PubChem CID 69117134) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name4-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
PubChem CID69117134
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
SMILESCCCCC1C(C(=O)O)=NOC12CCCCC2
InChIInChI=1S/C13H21NO3/c1-2-3-7-10-11(12(15)16)14-17-13(10)8-5-4-6-9-13/h10H,2-9H2,1H3,(H,15,16)
InChIKeyVOKKHUGJNNTKMQ-UHFFFAOYSA-N
XLogP2.97
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Cyclohexyl-5-methyl-4,5-dihydro-1,2-oxazol-5-YL)acetic acid
CID 129011598
8,8-Difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 50994116
7-(Trifluoromethyl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 165749603
3a,4,5,6,7,7a-Hexahydro-1,2-benzisoxazole-3-carboxylic acid
CID 2759271
1-Oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 50994114
8-Tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 57951449
5,5-dipentyl-4H-1,2-oxazole-3-carboxylic acid
CID 66587689
5-Cyclohexyl-4,5-dihydroisoxazole-3-carboxylic acid
CID 66832151
8-(2-Methylbutan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 67316341
8-Cyclohexyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 67317763
4-Tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 69116535
3-cyclohexyl-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 69667885

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
The IUPAC name of 4-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid (CID 69117134) is 4-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid.
What is the SMILES notation for 4-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
The canonical SMILES for 4-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid is CCCCC1C(C(=O)O)=NOC12CCCCC2.
What is the InChIKey of 4-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
The InChIKey is VOKKHUGJNNTKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-2-3-7-10-11(12(15)16)14-17-13(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-ene-3-carboxylic acid?
4-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid is sourced from PubChem (CID 69117134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).