methyl 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxymethyl]benzoate

C20H23NO6 — CID 7635333

IUPACmethyl 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C20H23NO6/c1-26-20(25)14-8-6-13(7-9-14)12-27-17(22)10-11-21-18(23)15-4-2-3-5-16(15)19(21)24/h6-9,15-16H,2-5,10-12H2,1H3/t15-,16-/m1/s1
InChIKeyHFHCDELQSSOVOM-HZPDHXFCSA-N
MW373.41 g/mol
LogP2.08
Rot. Bonds6

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

methyl 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxymethyl]benzoate (PubChem CID 7635333) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is methyl 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxymethyl]benzoate
PubChem CID7635333
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Namemethyl 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C20H23NO6/c1-26-20(25)14-8-6-13(7-9-14)12-27-17(22)10-11-21-18(23)15-4-2-3-5-16(15)19(21)24/h6-9,15-16H,2-5,10-12H2,1H3/t15-,16-/m1/s1
InChIKeyHFHCDELQSSOVOM-HZPDHXFCSA-N
XLogP2.08
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxymethyl]benzoate
CID 46516650
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 4-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]benzoate
CID 114512769
methyl 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]-3-methoxybenzoate
CID 8840326
methyl 3-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyloxymethyl]benzoate
CID 22108794
(2,5-dimethylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 42899088
(4-acetylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2667017
naphthalen-1-ylmethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635103
methyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]benzoate
CID 3996289
[2-(benzylamino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635456
(4-cyanophenyl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351099
(4-bromo-2-fluorophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635085

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxymethyl]benzoate?
The IUPAC name of methyl 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxymethyl]benzoate (CID 7635333) is methyl 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxymethyl]benzoate.
What is the SMILES notation for methyl 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxymethyl]benzoate?
The canonical SMILES for methyl 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxymethyl]benzoate is COC(=O)c1ccc(COC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1.
What is the InChIKey of methyl 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxymethyl]benzoate?
The InChIKey is HFHCDELQSSOVOM-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H23NO6/c1-26-20(25)14-8-6-13(7-9-14)12-27-17(22)10-11-21-18(23)15-4-2-3-5-16(15)19(21)24/h6-9,15-16H,2-5,10-12H2,1H3/t15-,16-/m1/s1.
What are the key properties of methyl 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxymethyl]benzoate?
methyl 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxymethyl]benzoate has a molecular weight of 373.41 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxymethyl]benzoate is sourced from PubChem (CID 7635333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).