[3-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)phenyl] acetate

C19H17NO4 — CID 2887818

IUPAC[3-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c1
InChIInChI=1S/C19H17NO4/c1-10(21)24-12-4-2-3-11(9-12)20-17(22)15-13-5-6-14(16(15)18(20)23)19(13)7-8-19/h2-6,9,13-16H,7-8H2,1H3
InChIKeyFGBLYDJPOBIQAJ-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.31
Rot. Bonds2

About [3-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)phenyl] acetate

[3-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)phenyl] acetate (PubChem CID 2887818) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is [3-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)phenyl] acetate
PubChem CID2887818
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name[3-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c1
InChIInChI=1S/C19H17NO4/c1-10(21)24-12-4-2-3-11(9-12)20-17(22)15-13-5-6-14(16(15)18(20)23)19(13)7-8-19/h2-6,9,13-16H,7-8H2,1H3
InChIKeyFGBLYDJPOBIQAJ-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Ethoxyphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 203808
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-ethanoisoindol-2-yl)phenyl acetate
CID 2888785
[4-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 2-methylprop-2-enoate
CID 16410432
3-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl heptanoate
CID 3119413
3-[1,3-dioxo-8-(propan-2-ylidene)-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]phenyl acetate
CID 2888171
3-(5-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)phenyl acetate
CID 2929579
3-(3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)phenyl acetate
CID 2831244
3-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl hexanoate
CID 3836106
(3aR,4R,7S,7aS)-2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydro-1H-spiro[4,7-methanoisoindole-8,1'-cyclopropane]-1,3(2H)-dione
CID 655934
3-(2,5-Dioxopyrrolidin-1-yl)phenyl phenylacetate
CID 804136
2-(1,3-benzodioxol-5-yl)-3a,4,7,7a-tetrahydro-1H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropane]-1,3(2H)-dione
CID 2859963
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)phenyl acetate
CID 2925280

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)phenyl] acetate?
The IUPAC name of [3-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)phenyl] acetate (CID 2887818) is [3-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)phenyl] acetate.
What is the SMILES notation for [3-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)phenyl] acetate?
The canonical SMILES for [3-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)phenyl] acetate is CC(=O)Oc1cccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c1.
What is the InChIKey of [3-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)phenyl] acetate?
The InChIKey is FGBLYDJPOBIQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-10(21)24-12-4-2-3-11(9-12)20-17(22)15-13-5-6-14(16(15)18(20)23)19(13)7-8-19/h2-6,9,13-16H,7-8H2,1H3.
What are the key properties of [3-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)phenyl] acetate?
[3-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)phenyl] acetate has a molecular weight of 323.35 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)phenyl] acetate is sourced from PubChem (CID 2887818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).