methyl 4-[[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate

C24H21NO5 — CID 98105283

IUPACmethyl 4-[[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1
InChIInChI=1S/C24H21NO5/c1-29-24(28)15-4-2-14(3-5-15)13-30-19-10-8-18(9-11-19)25-22(26)20-16-6-7-17(12-16)21(20)23(25)27/h2-11,16-17,20-21H,12-13H2,1H3/t16-,17-,20-,21-/m0/s1
InChIKeyXFMPZXUNUMAGRX-USNOLKROSA-N
MW403.43 g/mol
LogP3.36
Rot. Bonds5

About methyl 4-[[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate

methyl 4-[[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate (PubChem CID 98105283) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is methyl 4-[[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate
PubChem CID98105283
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Namemethyl 4-[[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1
InChIInChI=1S/C24H21NO5/c1-29-24(28)15-4-2-14(3-5-15)13-30-19-10-8-18(9-11-19)25-22(26)20-16-6-7-17(12-16)21(20)23(25)27/h2-11,16-17,20-21H,12-13H2,1H3/t16-,17-,20-,21-/m0/s1
InChIKeyXFMPZXUNUMAGRX-USNOLKROSA-N
XLogP3.36
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 6542389
phenyl 4-[[4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate
CID 51710970
phenyl 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate
CID 124722990
(1S,2S,6S,7R)-4-[4-[(4-bromophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27110061
(1R,2S,6S,7S)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27110076
(1S,2R,6S,7R)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51710985
(4-tert-butylphenyl)methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98105230
(1R,2S,6S,7S)-4-[4-[[4-(4-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27110068
ethyl 5-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]furan-2-carboxylate
CID 98213487
ethyl (2S)-2-[4-[[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]phenyl]-2-phenylacetate
CID 27276579
(4-benzylphenyl) 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98320507
[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoyl]phenyl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate;ethane
CID 159240613

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate (CID 98105283) is methyl 4-[[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate?
The InChIKey is XFMPZXUNUMAGRX-USNOLKROSA-N. The full InChI is InChI=1S/C24H21NO5/c1-29-24(28)15-4-2-14(3-5-15)13-30-19-10-8-18(9-11-19)25-22(26)20-16-6-7-17(12-16)21(20)23(25)27/h2-11,16-17,20-21H,12-13H2,1H3/t16-,17-,20-,21-/m0/s1.
What are the key properties of methyl 4-[[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate?
methyl 4-[[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate has a molecular weight of 403.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate is sourced from PubChem (CID 98105283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).