[2-(N-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

C20H24N2O5 — CID 7635347

IUPAC[2-(N-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESCN(C(=O)COC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccccc1
InChIInChI=1S/C20H24N2O5/c1-21(14-7-3-2-4-8-14)17(23)13-27-18(24)11-12-22-19(25)15-9-5-6-10-16(15)20(22)26/h2-4,7-8,15-16H,5-6,9-13H2,1H3/t15-,16-/m0/s1
InChIKeyVKVXYNKJJLNMRL-HOTGVXAUSA-N
MW372.42 g/mol
LogP1.76
Rot. Bonds6

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

[2-(N-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 7635347) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID7635347
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESCN(C(=O)COC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccccc1
InChIInChI=1S/C20H24N2O5/c1-21(14-7-3-2-4-8-14)17(23)13-27-18(24)11-12-22-19(25)15-9-5-6-10-16(15)20(22)26/h2-4,7-8,15-16H,5-6,9-13H2,1H3/t15-,16-/m0/s1
InChIKeyVKVXYNKJJLNMRL-HOTGVXAUSA-N
XLogP1.76
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (CID 7635347) is [2-(N-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is CN(C(=O)COC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is VKVXYNKJJLNMRL-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-21(14-7-3-2-4-8-14)17(23)13-27-18(24)11-12-22-19(25)15-9-5-6-10-16(15)20(22)26/h2-4,7-8,15-16H,5-6,9-13H2,1H3/t15-,16-/m0/s1.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
[2-(N-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 372.42 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 7635347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).