methyl 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]-3-methoxybenzoate

C20H23NO7 — CID 8840326

IUPACmethyl 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c(OC)c1
InChIInChI=1S/C20H23NO7/c1-26-16-11-12(20(25)27-2)7-8-15(16)28-17(22)9-10-21-18(23)13-5-3-4-6-14(13)19(21)24/h7-8,11,13-14H,3-6,9-10H2,1-2H3/t13-,14+
InChIKeySSDZGXVOKRCPKW-OKILXGFUSA-N
MW389.40 g/mol
LogP1.95
Rot. Bonds6

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

methyl 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]-3-methoxybenzoate (PubChem CID 8840326) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is methyl 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]-3-methoxybenzoate
PubChem CID8840326
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Namemethyl 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c(OC)c1
InChIInChI=1S/C20H23NO7/c1-26-16-11-12(20(25)27-2)7-8-15(16)28-17(22)9-10-21-18(23)13-5-3-4-6-14(13)19(21)24/h7-8,11,13-14H,3-6,9-10H2,1-2H3/t13-,14+
InChIKeySSDZGXVOKRCPKW-OKILXGFUSA-N
XLogP1.95
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]-3-methoxybenzoate with MolForge

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Related Compounds

(2-methoxy-4-methylphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8862828
methyl 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxymethyl]benzoate
CID 7635333
(4-tert-butyl-2-methylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8920627
(4-acetylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2667017
methyl 4-[[2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]acetyl]amino]benzoate
CID 7635498
methyl 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]propanoate
CID 46697929
(2,5-dichlorophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2672160
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
(2-bromophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8753195
(3,5-dimethylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 9097389
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 2684932
N-[(3,4-dimethoxyphenyl)methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-ethylpropanamide
CID 46655434

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]-3-methoxybenzoate?
The IUPAC name of methyl 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]-3-methoxybenzoate (CID 8840326) is methyl 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]-3-methoxybenzoate is COC(=O)c1ccc(OC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c(OC)c1.
What is the InChIKey of methyl 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]-3-methoxybenzoate?
The InChIKey is SSDZGXVOKRCPKW-OKILXGFUSA-N. The full InChI is InChI=1S/C20H23NO7/c1-26-16-11-12(20(25)27-2)7-8-15(16)28-17(22)9-10-21-18(23)13-5-3-4-6-14(13)19(21)24/h7-8,11,13-14H,3-6,9-10H2,1-2H3/t13-,14+.
What are the key properties of methyl 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]-3-methoxybenzoate?
methyl 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]-3-methoxybenzoate has a molecular weight of 389.40 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]-3-methoxybenzoate is sourced from PubChem (CID 8840326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).