methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

C14H13NO4 — CID 134346997

IUPACmethyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1C2C(=O)N(Cc3ccccc3)C(=O)C12
InChIInChI=1S/C14H13NO4/c1-19-14(18)11-9-10(11)13(17)15(12(9)16)7-8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3
InChIKeyUQPPJALIQDJZHI-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.59
Rot. Bonds3

About methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 134346997) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID134346997
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Namemethyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1C2C(=O)N(Cc3ccccc3)C(=O)C12
InChIInChI=1S/C14H13NO4/c1-19-14(18)11-9-10(11)13(17)15(12(9)16)7-8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3
InChIKeyUQPPJALIQDJZHI-UHFFFAOYSA-N
XLogP0.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Related Compounds

(1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid
CID 124708672
methyl 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 115071536
3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 82380265
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
(3aS,4R,5S,7aR)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 51893052
(3aS,4R,5S,7aS)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 93477375
4-benzyl-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2857223
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
methyl (1S,3R,3aS,6aR)-5-benzyl-1-(ethylaminomethyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 167012888
methyl (1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 71746843
ethyl (2R,6R,8R,12S)-4,10-dibenzyl-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 40899197
ethyl (2R,6R,8S,12S)-4,10-dibenzyl-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 6581092

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 134346997) is methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is COC(=O)C1C2C(=O)N(Cc3ccccc3)C(=O)C12.
What is the InChIKey of methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is UQPPJALIQDJZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-19-14(18)11-9-10(11)13(17)15(12(9)16)7-8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3.
What are the key properties of methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 134346997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).