butyl 4-[(3S)-3-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

C23H28N2O4 — CID 98077941

IUPACbutyl 4-[(3S)-3-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)C[C@H](N3C[C@H]4CC=CC[C@H]4C3)C2=O)cc1
InChIInChI=1S/C23H28N2O4/c1-2-3-12-29-23(28)16-8-10-19(11-9-16)25-21(26)13-20(22(25)27)24-14-17-6-4-5-7-18(17)15-24/h4-5,8-11,17-18,20H,2-3,6-7,12-15H2,1H3/t17-,18+,20-/m0/s1
InChIKeyNOYMGFWJBOBOLC-NSHGMRRFSA-N
MW396.49 g/mol
LogP3.17
Rot. Bonds6

About butyl 4-[(3S)-3-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

butyl 4-[(3S)-3-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 98077941) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is butyl 4-[(3S)-3-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[(3S)-3-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID98077941
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Namebutyl 4-[(3S)-3-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)C[C@H](N3C[C@H]4CC=CC[C@H]4C3)C2=O)cc1
InChIInChI=1S/C23H28N2O4/c1-2-3-12-29-23(28)16-8-10-19(11-9-16)25-21(26)13-20(22(25)27)24-14-17-6-4-5-7-18(17)15-24/h4-5,8-11,17-18,20H,2-3,6-7,12-15H2,1H3/t17-,18+,20-/m0/s1
InChIKeyNOYMGFWJBOBOLC-NSHGMRRFSA-N
XLogP3.17
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-[(3S)-3-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate with MolForge

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Related Compounds

butyl 4-[(3S)-3-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 124821678
ethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 26413241
butyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 40928459
ethyl 4-[(3S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1048448
butyl 4-[(3S)-3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 92643211
butyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl]phenyl]acetate
CID 7323121
butyl 2-[4-[(3S)-2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl]phenyl]acetate
CID 7323119
butyl 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11881578
ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 2877522
butyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7040384
butyl 4-(4-amino-2-oxopyrrolidin-1-yl)benzoate
CID 168699215
butyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2907659

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(3S)-3-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of butyl 4-[(3S)-3-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 98077941) is butyl 4-[(3S)-3-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for butyl 4-[(3S)-3-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for butyl 4-[(3S)-3-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is CCCCOC(=O)c1ccc(N2C(=O)C[C@H](N3C[C@H]4CC=CC[C@H]4C3)C2=O)cc1.
What is the InChIKey of butyl 4-[(3S)-3-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is NOYMGFWJBOBOLC-NSHGMRRFSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-2-3-12-29-23(28)16-8-10-19(11-9-16)25-21(26)13-20(22(25)27)24-14-17-6-4-5-7-18(17)15-24/h4-5,8-11,17-18,20H,2-3,6-7,12-15H2,1H3/t17-,18+,20-/m0/s1.
What are the key properties of butyl 4-[(3S)-3-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
butyl 4-[(3S)-3-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 396.49 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(3S)-3-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 98077941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).