(3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C15H13NO3 — CID 99173411

IUPAC(3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@H]1C=C[C@H]2O1
InChIInChI=1S/C15H13NO3/c17-14-12-10-6-7-11(19-10)13(12)15(18)16(14)8-9-4-2-1-3-5-9/h1-7,10-13H,8H2/t10-,11-,12-,13+/m1/s1
InChIKeyHPAYEMRCHCWDMA-LPWJVIDDSA-N
MW255.27 g/mol
LogP1.12
Rot. Bonds2

About (3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 99173411) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is (3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID99173411
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name(3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@H]1C=C[C@H]2O1
InChIInChI=1S/C15H13NO3/c17-14-12-10-6-7-11(19-10)13(12)15(18)16(14)8-9-4-2-1-3-5-9/h1-7,10-13H,8H2/t10-,11-,12-,13+/m1/s1
InChIKeyHPAYEMRCHCWDMA-LPWJVIDDSA-N
XLogP1.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,7R)-2-[[3,5-bis[[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 101398134
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
2-[(4-butan-2-ylphenyl)methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 155620147
(1R,2S,3S,7R,8R,9S,10R,14S)-5,12-dibenzyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124717285
(1R,2S,6R,7R,8S,10R)-4-benzyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99720507
(1S,5S)-3-benzyl-6-nitro-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 98176114
(3aR,4S,7S,7aS)-2-benzyl-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197852
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
1-benzyl-3,4-bis(trimethylsilyl)pyrrolidine-2,5-dione
CID 10544651
4-benzyl-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2857223
(1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid
CID 124708672
(1S,2R,6S,7R,8R,9S)-4-benzyl-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98457395

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 99173411) is (3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@H]1C=C[C@H]2O1.
What is the InChIKey of (3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is HPAYEMRCHCWDMA-LPWJVIDDSA-N. The full InChI is InChI=1S/C15H13NO3/c17-14-12-10-6-7-11(19-10)13(12)15(18)16(14)8-9-4-2-1-3-5-9/h1-7,10-13H,8H2/t10-,11-,12-,13+/m1/s1.
What are the key properties of (3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 255.27 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 99173411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).