tert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate

C21H27NO4 — CID 10784563

IUPACtert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(C(=O)c3ccccc3)C2=O)CC1
InChIInChI=1S/C21H27NO4/c1-20(2,3)26-19(25)22-13-11-21(12-14-22)10-9-16(18(21)24)17(23)15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3
InChIKeyQUKBXCTYGQDFDY-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.87
Rot. Bonds2

About tert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 10784563) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID10784563
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Nametert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(C(=O)c3ccccc3)C2=O)CC1
InChIInChI=1S/C21H27NO4/c1-20(2,3)26-19(25)22-13-11-21(12-14-22)10-9-16(18(21)24)17(23)15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3
InChIKeyQUKBXCTYGQDFDY-UHFFFAOYSA-N
XLogP3.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
tert-butyl 4-oxo-2-phenyl-8-azaspiro[4.5]decane-8-carboxylate
CID 59312198
tert-butyl 3-oxo-2-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 59688382
tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate
CID 155929643
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 18673576
3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099790
tert-butyl (1R)-1-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;hydrochloride
CID 70149448
1-azabicyclo[2.2.2]octane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 145196353
tert-butyl 2-oxo-1-(1-phenylethenyl)spiro[3,3a,4,9b-tetrahydrobenzo[g]indole-5,4'-piperidine]-1'-carboxylate
CID 67304357
tert-butyl 4-iodo-4-phenoxypiperidine-1-carboxylate
CID 121429990

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate (CID 10784563) is tert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC(C(=O)c3ccccc3)C2=O)CC1.
What is the InChIKey of tert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is QUKBXCTYGQDFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-20(2,3)26-19(25)22-13-11-21(12-14-22)10-9-16(18(21)24)17(23)15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3.
What are the key properties of tert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 10784563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).