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

C17H19NO4 — CID 7165779

IUPAC[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1
InChIInChI=1S/C17H19NO4/c1-2-15(19)22-12-7-5-6-11(10-12)18-16(20)13-8-3-4-9-14(13)17(18)21/h5-7,10,13-14H,2-4,8-9H2,1H3/t13-,14+
InChIKeyVDZWYPVSRJYARL-OKILXGFUSA-N
MW301.34 g/mol
LogP2.68
Rot. Bonds3

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

[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] propanoate (PubChem CID 7165779) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is [3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] propanoate.

Molecular Properties

Compound Name[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] propanoate
PubChem CID7165779
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1
InChIInChI=1S/C17H19NO4/c1-2-15(19)22-12-7-5-6-11(10-12)18-16(20)13-8-3-4-9-14(13)17(18)21/h5-7,10,13-14H,2-4,8-9H2,1H3/t13-,14+
InChIKeyVDZWYPVSRJYARL-OKILXGFUSA-N
XLogP2.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] propanoate
CID 6544618
(3-methylphenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 2917662
[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-methylbenzoate
CID 2582898
[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-methylbenzoate
CID 2924494
[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-methoxybenzoate
CID 4641927
[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-fluorobenzoate
CID 2300920
(3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2292526
[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate
CID 5198646
[3-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate
CID 7297987
[3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate
CID 124772777
[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 27904449
(3-methylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8764842

Frequently Asked Questions

What is the IUPAC name of [3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] propanoate?
The IUPAC name of [3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] propanoate (CID 7165779) is [3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] propanoate.
What is the SMILES notation for [3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] propanoate?
The canonical SMILES for [3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] propanoate is CCC(=O)Oc1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1.
What is the InChIKey of [3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] propanoate?
The InChIKey is VDZWYPVSRJYARL-OKILXGFUSA-N. The full InChI is InChI=1S/C17H19NO4/c1-2-15(19)22-12-7-5-6-11(10-12)18-16(20)13-8-3-4-9-14(13)17(18)21/h5-7,10,13-14H,2-4,8-9H2,1H3/t13-,14+.
What are the key properties of [3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] propanoate?
[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] propanoate has a molecular weight of 301.34 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] propanoate is sourced from PubChem (CID 7165779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).