8-benzoyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylic acid

C17H17NO5 — CID 53212527

IUPAC8-benzoyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylic acid
SMILESCC1=C(C(=O)O)C2(CCN(C(=O)c3ccccc3)CC2)OC1=O
InChIInChI=1S/C17H17NO5/c1-11-13(15(20)21)17(23-16(11)22)7-9-18(10-8-17)14(19)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,20,21)
InChIKeyCSUBCJHSXRPAMA-UHFFFAOYSA-N
MW315.32 g/mol
LogP1.62
Rot. Bonds2

About 8-benzoyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylic acid

8-benzoyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylic acid (PubChem CID 53212527) has the molecular formula C17H17NO5 and a molecular weight of 315.32 g/mol. Its IUPAC name is 8-benzoyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylic acid.

Molecular Properties

Compound Name8-benzoyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylic acid
PubChem CID53212527
Molecular FormulaC17H17NO5
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Name8-benzoyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylic acid
SMILESCC1=C(C(=O)O)C2(CCN(C(=O)c3ccccc3)CC2)OC1=O
InChIInChI=1S/C17H17NO5/c1-11-13(15(20)21)17(23-16(11)22)7-9-18(10-8-17)14(19)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,20,21)
InChIKeyCSUBCJHSXRPAMA-UHFFFAOYSA-N
XLogP1.62
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1'-(4-phenoxybenzoyl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 121142406
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-8-ethyl-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 20906660
1-benzoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240952
3-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one
CID 10760677
8-acetyl-4-(4-cyclohexylpiperazine-1-carbonyl)-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 50757802
phenyl(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
CID 54670652
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
1-benzoyl-4-methylpiperidine-4-carbothioamide
CID 107160872
8-acetyl-3-methyl-2-oxo-N-propyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 46275292
8-ethylsulfonyl-3-methyl-2-oxo-N-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50789876
1'-[4-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90618118
4-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)benzonitrile
CID 90618069

Frequently Asked Questions

What is the IUPAC name of 8-benzoyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylic acid?
The IUPAC name of 8-benzoyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylic acid (CID 53212527) is 8-benzoyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylic acid.
What is the SMILES notation for 8-benzoyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylic acid?
The canonical SMILES for 8-benzoyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylic acid is CC1=C(C(=O)O)C2(CCN(C(=O)c3ccccc3)CC2)OC1=O.
What is the InChIKey of 8-benzoyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylic acid?
The InChIKey is CSUBCJHSXRPAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-11-13(15(20)21)17(23-16(11)22)7-9-18(10-8-17)14(19)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,20,21).
What are the key properties of 8-benzoyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylic acid?
8-benzoyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylic acid has a molecular weight of 315.32 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzoyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxylic acid is sourced from PubChem (CID 53212527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).