[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] furan-2-carboxylate

C19H17NO5 — CID 7279861

IUPAC[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] furan-2-carboxylate
SMILESO=C(Oc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1)c1ccco1
InChIInChI=1S/C19H17NO5/c21-17-14-4-1-2-5-15(14)18(22)20(17)12-7-9-13(10-8-12)25-19(23)16-6-3-11-24-16/h3,6-11,14-15H,1-2,4-5H2/t14-,15-/m1/s1
InChIKeyMZJAKPXNNPCYTH-HUUCEWRRSA-N
MW339.35 g/mol
LogP3.18
Rot. Bonds3

About [4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] furan-2-carboxylate

[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] furan-2-carboxylate (PubChem CID 7279861) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is [4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] furan-2-carboxylate
PubChem CID7279861
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] furan-2-carboxylate
SMILESO=C(Oc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1)c1ccco1
InChIInChI=1S/C19H17NO5/c21-17-14-4-1-2-5-15(14)18(22)20(17)12-7-9-13(10-8-12)25-19(23)16-6-3-11-24-16/h3,6-11,14-15H,1-2,4-5H2/t14-,15-/m1/s1
InChIKeyMZJAKPXNNPCYTH-HUUCEWRRSA-N
XLogP3.18
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate
CID 4256331
[4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate
CID 2186179
[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate
CID 6593763
[4-(2,5-dioxopyrrolidin-1-yl)phenyl] furan-2-carboxylate
CID 929919
[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-methoxybenzoate
CID 27788494
[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate
CID 2925591
(4-nitrophenyl) 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2291942
(3aR,7aS)-2-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98353834
(4-nitrophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2292627
[3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate
CID 98339218
[3-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate
CID 124776206
[4-[(15R,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] furan-2-carboxylate
CID 1314286

Frequently Asked Questions

What is the IUPAC name of [4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] furan-2-carboxylate (CID 7279861) is [4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] furan-2-carboxylate is O=C(Oc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1)c1ccco1.
What is the InChIKey of [4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] furan-2-carboxylate?
The InChIKey is MZJAKPXNNPCYTH-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H17NO5/c21-17-14-4-1-2-5-15(14)18(22)20(17)12-7-9-13(10-8-12)25-19(23)16-6-3-11-24-16/h3,6-11,14-15H,1-2,4-5H2/t14-,15-/m1/s1.
What are the key properties of [4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] furan-2-carboxylate?
[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] furan-2-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 7279861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).