ethyl 3-benzoyl-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate

C18H21NO4 — CID 134953264

IUPACethyl 3-benzoyl-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate
SMILESCCOC(=O)C1CCC2(CC1)CC(C(=O)c1ccccc1)=NO2
InChIInChI=1S/C18H21NO4/c1-2-22-17(21)14-8-10-18(11-9-14)12-15(19-23-18)16(20)13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChIKeyJAQXAMCDJYQLHO-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.14
Rot. Bonds4

About ethyl 3-benzoyl-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate

ethyl 3-benzoyl-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate (PubChem CID 134953264) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 3-benzoyl-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzoyl-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate
PubChem CID134953264
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Nameethyl 3-benzoyl-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate
SMILESCCOC(=O)C1CCC2(CC1)CC(C(=O)c1ccccc1)=NO2
InChIInChI=1S/C18H21NO4/c1-2-22-17(21)14-8-10-18(11-9-14)12-15(19-23-18)16(20)13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChIKeyJAQXAMCDJYQLHO-UHFFFAOYSA-N
XLogP3.14
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-Benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)methyl acetate
CID 10038385
[5-(Cyclohexylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]-phenylmethanone
CID 11459946
(3-Benzoyl-4,5-dihydro-1,2-oxazol-5-yl)methyl acetate
CID 101333026
3-Phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylic acid ethyl ester
CID 57951452
ethyl 3-benzoyl-5-ethyl-4H-1,2-oxazole-5-carboxylate
CID 69567407
ethyl (3E)-3-hydroxyimino-4-oxo-4-phenylbutanoate
CID 142752425
ethyl (2Z)-2-hydroxyimino-2-(4-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetate
CID 177151087
Methyl 3-benzoyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 10977353
ethyl (4R,5S)-3-benzoyl-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 10989055
ethyl (4R,5R)-3-benzoyl-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 11832185
methyl (4S)-3-benzoyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 101992338
methyl (4R)-3-benzoyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 101992339

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzoyl-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate?
The IUPAC name of ethyl 3-benzoyl-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate (CID 134953264) is ethyl 3-benzoyl-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate.
What is the SMILES notation for ethyl 3-benzoyl-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate?
The canonical SMILES for ethyl 3-benzoyl-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate is CCOC(=O)C1CCC2(CC1)CC(C(=O)c1ccccc1)=NO2.
What is the InChIKey of ethyl 3-benzoyl-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate?
The InChIKey is JAQXAMCDJYQLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-2-22-17(21)14-8-10-18(11-9-14)12-15(19-23-18)16(20)13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3.
What are the key properties of ethyl 3-benzoyl-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate?
ethyl 3-benzoyl-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzoyl-1-oxa-2-azaspiro[4.5]dec-2-ene-8-carboxylate is sourced from PubChem (CID 134953264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).