methyl 5-benzoyl-6-oxo-5-azaspiro[2.3]hexane-4-carboxylate

C14H13NO4 — CID 11425422

IUPACmethyl 5-benzoyl-6-oxo-5-azaspiro[2.3]hexane-4-carboxylate
SMILESCOC(=O)C1N(C(=O)c2ccccc2)C(=O)C12CC2
InChIInChI=1S/C14H13NO4/c1-19-12(17)10-14(7-8-14)13(18)15(10)11(16)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyYDYCVHGIKFDQGQ-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.99
Rot. Bonds2

About methyl 5-benzoyl-6-oxo-5-azaspiro[2.3]hexane-4-carboxylate

methyl 5-benzoyl-6-oxo-5-azaspiro[2.3]hexane-4-carboxylate (PubChem CID 11425422) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is methyl 5-benzoyl-6-oxo-5-azaspiro[2.3]hexane-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzoyl-6-oxo-5-azaspiro[2.3]hexane-4-carboxylate
PubChem CID11425422
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Namemethyl 5-benzoyl-6-oxo-5-azaspiro[2.3]hexane-4-carboxylate
SMILESCOC(=O)C1N(C(=O)c2ccccc2)C(=O)C12CC2
InChIInChI=1S/C14H13NO4/c1-19-12(17)10-14(7-8-14)13(18)15(10)11(16)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyYDYCVHGIKFDQGQ-UHFFFAOYSA-N
XLogP0.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(S)-1-(2-methylbenzoyl)-4-oxoazetidine-2-carboxylic acid
CID 154734319
Ethyl 1-(4-tert-butylbenzoyl)-2-methylazetidine-2-carboxylate
CID 49790745
Ethyl 2-methyl-1-(4-methylbenzoyl)azetidine-2-carboxylate
CID 49795406
Ethyl 1-benzoyl-2-methylazetidine-2-carboxylate
CID 46947965
Ethyl 2-methyl-1-(2-methylbenzoyl)azetidine-2-carboxylate
CID 49789473
Methyl 5-benzyl-6-oxo-5-azaspiro[2.3]hexane-4-carboxylate
CID 11322539
Ethyl 1-(3-fluorobenzoyl)-2-methylazetidine-2-carboxylate
CID 132461623
1-benzoylazetidine-2-carboxylic Acid
CID 10130451
Ethyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 10879033
methyl (2S)-1-benzoyl-5-oxopyrrolidine-2-carboxylate
CID 10911857
diethyl (2S)-2-[benzoyl-(4-ethoxy-4-oxobutyl)amino]pentanedioate
CID 134834595
Tert-butyl 1-benzoyl-2-methyl-4-oxoazetidine-2-carboxylate
CID 134920521

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzoyl-6-oxo-5-azaspiro[2.3]hexane-4-carboxylate?
The IUPAC name of methyl 5-benzoyl-6-oxo-5-azaspiro[2.3]hexane-4-carboxylate (CID 11425422) is methyl 5-benzoyl-6-oxo-5-azaspiro[2.3]hexane-4-carboxylate.
What is the SMILES notation for methyl 5-benzoyl-6-oxo-5-azaspiro[2.3]hexane-4-carboxylate?
The canonical SMILES for methyl 5-benzoyl-6-oxo-5-azaspiro[2.3]hexane-4-carboxylate is COC(=O)C1N(C(=O)c2ccccc2)C(=O)C12CC2.
What is the InChIKey of methyl 5-benzoyl-6-oxo-5-azaspiro[2.3]hexane-4-carboxylate?
The InChIKey is YDYCVHGIKFDQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-19-12(17)10-14(7-8-14)13(18)15(10)11(16)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3.
What are the key properties of methyl 5-benzoyl-6-oxo-5-azaspiro[2.3]hexane-4-carboxylate?
methyl 5-benzoyl-6-oxo-5-azaspiro[2.3]hexane-4-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzoyl-6-oxo-5-azaspiro[2.3]hexane-4-carboxylate is sourced from PubChem (CID 11425422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).