methyl 9-benzyl-6,8-dioxo-2-oxa-9-azaspiro[4.5]decane-7-carboxylate

C17H19NO5 — CID 163249838

IUPACmethyl 9-benzyl-6,8-dioxo-2-oxa-9-azaspiro[4.5]decane-7-carboxylate
SMILESCOC(=O)C1C(=O)N(Cc2ccccc2)CC2(CCOC2)C1=O
InChIInChI=1S/C17H19NO5/c1-22-16(21)13-14(19)17(7-8-23-11-17)10-18(15(13)20)9-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyXBRCGEVGVCYAEZ-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.79
Rot. Bonds3

About methyl 9-benzyl-6,8-dioxo-2-oxa-9-azaspiro[4.5]decane-7-carboxylate

methyl 9-benzyl-6,8-dioxo-2-oxa-9-azaspiro[4.5]decane-7-carboxylate (PubChem CID 163249838) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl 9-benzyl-6,8-dioxo-2-oxa-9-azaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Namemethyl 9-benzyl-6,8-dioxo-2-oxa-9-azaspiro[4.5]decane-7-carboxylate
PubChem CID163249838
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namemethyl 9-benzyl-6,8-dioxo-2-oxa-9-azaspiro[4.5]decane-7-carboxylate
SMILESCOC(=O)C1C(=O)N(Cc2ccccc2)CC2(CCOC2)C1=O
InChIInChI=1S/C17H19NO5/c1-22-16(21)13-14(19)17(7-8-23-11-17)10-18(15(13)20)9-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyXBRCGEVGVCYAEZ-UHFFFAOYSA-N
XLogP0.79
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-benzyl-2-oxa-9-azaspiro[4.5]decane-6,8-dione
CID 163249873
2-[[8,10-dioxo-7-[(4-phenylphenyl)methyl]-7-azaspiro[4.5]decane-9-carbonyl]amino]acetic acid
CID 123473848
methyl (1R,5S,7R)-3-benzyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 71745940
methyl (1R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310349
tert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate
CID 15649498
methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 74066079
2-[[2-[(4-methylphenyl)methyl]-3,5-dioxo-2-azaspiro[5.5]undecane-4-carbonyl]amino]acetic acid
CID 123687265
N-benzyl-3-methoxyoxolane-3-carboxamide
CID 131015413
methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate
CID 10682701
3-benzyl-5-(2-methoxycarbonylphenyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
CID 10178923
5-benzyl-5-azaspiro[2.3]hexan-6-one
CID 11492070
methyl 1'-benzyl-2'-oxospiro[1,2-dihydroindene-3,5'-piperidine]-5-carboxylate
CID 102589037

Frequently Asked Questions

What is the IUPAC name of methyl 9-benzyl-6,8-dioxo-2-oxa-9-azaspiro[4.5]decane-7-carboxylate?
The IUPAC name of methyl 9-benzyl-6,8-dioxo-2-oxa-9-azaspiro[4.5]decane-7-carboxylate (CID 163249838) is methyl 9-benzyl-6,8-dioxo-2-oxa-9-azaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for methyl 9-benzyl-6,8-dioxo-2-oxa-9-azaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for methyl 9-benzyl-6,8-dioxo-2-oxa-9-azaspiro[4.5]decane-7-carboxylate is COC(=O)C1C(=O)N(Cc2ccccc2)CC2(CCOC2)C1=O.
What is the InChIKey of methyl 9-benzyl-6,8-dioxo-2-oxa-9-azaspiro[4.5]decane-7-carboxylate?
The InChIKey is XBRCGEVGVCYAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-22-16(21)13-14(19)17(7-8-23-11-17)10-18(15(13)20)9-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3.
What are the key properties of methyl 9-benzyl-6,8-dioxo-2-oxa-9-azaspiro[4.5]decane-7-carboxylate?
methyl 9-benzyl-6,8-dioxo-2-oxa-9-azaspiro[4.5]decane-7-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-benzyl-6,8-dioxo-2-oxa-9-azaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 163249838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).