ethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-5-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate

C19H17N3O5 — CID 11840214

IUPACethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-5-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
SMILESCCOC(=O)N1C=CC(C)=C[C@@H]2[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N21
InChIInChI=1S/C19H17N3O5/c1-3-27-19(26)20-9-8-11(2)10-14-15(18(25)22(14)20)21-16(23)12-6-4-5-7-13(12)17(21)24/h4-10,14-15H,3H2,1-2H3/t14-,15-/m1/s1
InChIKeyGZGWASQYURNJLM-HUUCEWRRSA-N
MW367.36 g/mol
LogP1.71
Rot. Bonds2

About ethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-5-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate

ethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-5-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate (PubChem CID 11840214) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is ethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-5-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate.

Molecular Properties

Compound Nameethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-5-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
PubChem CID11840214
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Nameethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-5-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
SMILESCCOC(=O)N1C=CC(C)=C[C@@H]2[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N21
InChIInChI=1S/C19H17N3O5/c1-3-27-19(26)20-9-8-11(2)10-14-15(18(25)22(14)20)21-16(23)12-6-4-5-7-13(12)17(21)24/h4-10,14-15H,3H2,1-2H3/t14-,15-/m1/s1
InChIKeyGZGWASQYURNJLM-HUUCEWRRSA-N
XLogP1.71
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-5-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-5-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate?
The IUPAC name of ethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-5-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate (CID 11840214) is ethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-5-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate.
What is the SMILES notation for ethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-5-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate?
The canonical SMILES for ethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-5-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate is CCOC(=O)N1C=CC(C)=C[C@@H]2[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N21.
What is the InChIKey of ethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-5-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate?
The InChIKey is GZGWASQYURNJLM-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-3-27-19(26)20-9-8-11(2)10-14-15(18(25)22(14)20)21-16(23)12-6-4-5-7-13(12)17(21)24/h4-10,14-15H,3H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of ethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-5-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate?
ethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-5-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate has a molecular weight of 367.36 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-5-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate is sourced from PubChem (CID 11840214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).