methyl 4-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate

C19H17NO4 — CID 98171819

IUPACmethyl 4-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1
InChIInChI=1S/C19H17NO4/c1-24-18(23)10-2-4-11(5-3-10)20-16(21)14-12-6-7-13(15(14)17(20)22)19(12)8-9-19/h2-7,12-15H,8-9H2,1H3/t12-,13-,14-,15-/m1/s1
InChIKeyCZWNOIFPSYXNRQ-KBUPBQIOSA-N
MW323.35 g/mol
LogP2.17
Rot. Bonds2

About methyl 4-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate

methyl 4-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate (PubChem CID 98171819) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl 4-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate
PubChem CID98171819
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Namemethyl 4-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1
InChIInChI=1S/C19H17NO4/c1-24-18(23)10-2-4-11(5-3-10)20-16(21)14-12-6-7-13(15(14)17(20)22)19(12)8-9-19/h2-7,12-15H,8-9H2,1H3/t12-,13-,14-,15-/m1/s1
InChIKeyCZWNOIFPSYXNRQ-KBUPBQIOSA-N
XLogP2.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(1S,2S,6S,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate
CID 6543396
methyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 6542389
methyl 4-[10-(4-methoxycarbonylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzoate
CID 2849015
methyl 4-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124752154
methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98205380
(1R,2S,6S,7S)-4-(4-fluorophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 6552149
(1S,2S,6S,7S)-4-(4-bromophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98139288
methyl 4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 1278506
(1S,7R)-4-phenylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 11630349
methyl 4-[(1R,2S,6R,7R)-10-cyclohexylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 21311446
methyl 4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 6566625
methyl 4-[(1R,2S,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 126055065

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate?
The IUPAC name of methyl 4-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate (CID 98171819) is methyl 4-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate?
The canonical SMILES for methyl 4-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate is COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1.
What is the InChIKey of methyl 4-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate?
The InChIKey is CZWNOIFPSYXNRQ-KBUPBQIOSA-N. The full InChI is InChI=1S/C19H17NO4/c1-24-18(23)10-2-4-11(5-3-10)20-16(21)14-12-6-7-13(15(14)17(20)22)19(12)8-9-19/h2-7,12-15H,8-9H2,1H3/t12-,13-,14-,15-/m1/s1.
What are the key properties of methyl 4-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate?
methyl 4-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate has a molecular weight of 323.35 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate is sourced from PubChem (CID 98171819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).