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

C18H15N3O5 — CID 11840216

IUPACethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
SMILESCCOC(=O)N1C=CC=C[C@@H]2[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N21
InChIInChI=1S/C18H15N3O5/c1-2-26-18(25)19-10-6-5-9-13-14(17(24)21(13)19)20-15(22)11-7-3-4-8-12(11)16(20)23/h3-10,13-14H,2H2,1H3/t13-,14-/m1/s1
InChIKeyYUTZVOITBDTOJK-ZIAGYGMSSA-N
MW353.33 g/mol
LogP1.32
Rot. Bonds2

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

ethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate (PubChem CID 11840216) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is ethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-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)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
PubChem CID11840216
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Nameethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
SMILESCCOC(=O)N1C=CC=C[C@@H]2[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N21
InChIInChI=1S/C18H15N3O5/c1-2-26-18(25)19-10-6-5-9-13-14(17(24)21(13)19)20-15(22)11-7-3-4-8-12(11)16(20)23/h3-10,13-14H,2H2,1H3/t13-,14-/m1/s1
InChIKeyYUTZVOITBDTOJK-ZIAGYGMSSA-N
XLogP1.32
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.32
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)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate with MolForge

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Related Compounds

Ethyl 4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-YL)piperidine-1-carboxylate
CID 5309241
ethyl (7R,8R)-8-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-5-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
CID 11840214
2-[1-(Ethoxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 11449899
tert-butyl 3-(5-fluoro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)azetidine-1-carboxylate
CID 177801796
tert-butyl N-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylcarbamate
CID 10852046
(3s,4s)-4-Acetoxy-1-(2-methyl-1-methoxycarbonyl-1-propenyl)-3-phthalimido-2-azetidinone
CID 10883554
4-Acetoxy-1-(1-methoxycarbonyl-2-methyl-1-propenyl)-3-phthalimido-2-azetidinone
CID 13366090
Tert-butyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopiperidine-1-carboxylate
CID 51039285
Phthalimido carbacephem
CID 129689787
2-[2-(Fluoromethyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl]isoindole-1,3-dione
CID 13244790
2-[3-(1,3-Dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
CID 57010308
2-[2-Fluoro-4-oxo-1-(1-phenylethyl)azetidin-3-yl]isoindole-1,3-dione
CID 70380822

Frequently Asked Questions

What is the IUPAC name of ethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-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)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate (CID 11840216) is ethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-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)-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)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate is CCOC(=O)N1C=CC=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)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate?
The InChIKey is YUTZVOITBDTOJK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-2-26-18(25)19-10-6-5-9-13-14(17(24)21(13)19)20-15(22)11-7-3-4-8-12(11)16(20)23/h3-10,13-14H,2H2,1H3/t13-,14-/m1/s1.
What are the key properties of ethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate?
ethyl (7R,8R)-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate has a molecular weight of 353.33 g/mol, XLogP of 1.32, 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)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate is sourced from PubChem (CID 11840216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).