benzyl 4-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)butanoate

C19H19NO4 — CID 141015546

IUPACbenzyl 4-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)butanoate
SMILESO=C(CCCN1C(=O)C2=CC=CCC2C1=O)OCc1ccccc1
InChIInChI=1S/C19H19NO4/c21-17(24-13-14-7-2-1-3-8-14)11-6-12-20-18(22)15-9-4-5-10-16(15)19(20)23/h1-5,7-9,16H,6,10-13H2
InChIKeyNKRVBPUUEBSQOA-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.38
Rot. Bonds6

About benzyl 4-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)butanoate

benzyl 4-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)butanoate (PubChem CID 141015546) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is benzyl 4-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)butanoate.

Molecular Properties

Compound Namebenzyl 4-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)butanoate
PubChem CID141015546
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namebenzyl 4-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)butanoate
SMILESO=C(CCCN1C(=O)C2=CC=CCC2C1=O)OCc1ccccc1
InChIInChI=1S/C19H19NO4/c21-17(24-13-14-7-2-1-3-8-14)11-6-12-20-18(22)15-9-4-5-10-16(15)19(20)23/h1-5,7-9,16H,6,10-13H2
InChIKeyNKRVBPUUEBSQOA-UHFFFAOYSA-N
XLogP2.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 2-oxopyrrolidine-1-carboxylate
CID 10932936
3-Benzyl 1-tert-butyl pyrrolidine-1,3-dicarboxylate
CID 12162212
1-[(Phenylmethoxy)carbonyl]-3-pyrrolidineacetic acid
CID 44828596
benzyl (E)-3-(5-oxopyrrolidin-2-yl)prop-2-enoate
CID 13803382
1-Benzyl 4-ethyl piperidine-1,4-dicarboxylate
CID 15289672
4-Phthalimidobutyl benzoate
CID 5072573
Benzyl 3-(2-ethoxy-1,1-difluoro-2-oxoethyl)pyrrolidine-1-carboxylate
CID 163297662
(4-Chlorophenyl)methyl 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 16271646
Methyl 4-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]oxymethyl]benzoate
CID 16277879
Ethyl 4-(3-((benzyloxy)methyl)piperidin-1-yl)-4-oxobutanoate
CID 49669928
1-(2-{4-[(Benzyloxy)methyl]piperidin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione
CID 49677796
3-(1-Oxo-2-azaspiro[4.5]decan-2-yl)propyl benzoate
CID 60158912

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)butanoate?
The IUPAC name of benzyl 4-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)butanoate (CID 141015546) is benzyl 4-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)butanoate.
What is the SMILES notation for benzyl 4-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)butanoate?
The canonical SMILES for benzyl 4-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)butanoate is O=C(CCCN1C(=O)C2=CC=CCC2C1=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)butanoate?
The InChIKey is NKRVBPUUEBSQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c21-17(24-13-14-7-2-1-3-8-14)11-6-12-20-18(22)15-9-4-5-10-16(15)19(20)23/h1-5,7-9,16H,6,10-13H2.
What are the key properties of benzyl 4-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)butanoate?
benzyl 4-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)butanoate has a molecular weight of 325.36 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)butanoate is sourced from PubChem (CID 141015546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).