ethyl 3-(2,4-dimethylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

C16H17NO4 — CID 5350191

IUPACethyl 3-(2,4-dimethylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1C2C(=O)N(c3ccc(C)cc3C)C(=O)C12
InChIInChI=1S/C16H17NO4/c1-4-21-16(20)13-11-12(13)15(19)17(14(11)18)10-6-5-8(2)7-9(10)3/h5-7,11-13H,4H2,1-3H3
InChIKeyJCYZXDVNRFDPFC-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.60
Rot. Bonds3

About ethyl 3-(2,4-dimethylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

ethyl 3-(2,4-dimethylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 5350191) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is ethyl 3-(2,4-dimethylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,4-dimethylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID5350191
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Nameethyl 3-(2,4-dimethylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1C2C(=O)N(c3ccc(C)cc3C)C(=O)C12
InChIInChI=1S/C16H17NO4/c1-4-21-16(20)13-11-12(13)15(19)17(14(11)18)10-6-5-8(2)7-9(10)3/h5-7,11-13H,4H2,1-3H3
InChIKeyJCYZXDVNRFDPFC-UHFFFAOYSA-N
XLogP1.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-(2,4-dimethylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Related Compounds

Ethyl 1-{[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-3-piperidinecarboxylate
CID 2963164
ethyl (1S,5R)-6-cyano-2,4-dioxo-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 146163255
Ethyl 2-[1-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxopiperidin-3-yl]acetate
CID 140367224
Ethyl 6-chloro-1-methyl-2,4-dioxo-3-(4-tolyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 129745147
Ethyl 6-bromo-1-methyl-2,4-dioxo-3-(4-tolyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 129755545
ethyl 2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]buta-2,3-dienoate
CID 139260044
ethyl (1S,5R)-6-cyano-2,4-dioxo-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 146163250
ethyl (1S,5R)-6-cyano-3-(4-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 146163251
ethyl (1S,5R)-6-cyano-3-(4-cyanophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 146163256
ethyl (1R,5S)-6-cyano-3-(3-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 146163260
ethyl (1R,5S)-6-cyano-3-(2-methylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 146163262
2-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetic acid
CID 176425412

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dimethylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl 3-(2,4-dimethylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 5350191) is ethyl 3-(2,4-dimethylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl 3-(2,4-dimethylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl 3-(2,4-dimethylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1C2C(=O)N(c3ccc(C)cc3C)C(=O)C12.
What is the InChIKey of ethyl 3-(2,4-dimethylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is JCYZXDVNRFDPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-4-21-16(20)13-11-12(13)15(19)17(14(11)18)10-6-5-8(2)7-9(10)3/h5-7,11-13H,4H2,1-3H3.
What are the key properties of ethyl 3-(2,4-dimethylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
ethyl 3-(2,4-dimethylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dimethylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 5350191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).