(2S)-4-[(1aS,2aS,5aS,6aS)-1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f]isoindol-4-yl]-2-benzyl-4-oxobutanoic acid

C19H23NO4 — CID 139636752

IUPAC(2S)-4-[(1aS,2aS,5aS,6aS)-1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f]isoindol-4-yl]-2-benzyl-4-oxobutanoic acid
SMILESO=C(O)[C@H](CC(=O)N1C[C@H]2C[C@@H]3O[C@H]3C[C@@H]2C1)Cc1ccccc1
InChIInChI=1S/C19H23NO4/c21-18(9-13(19(22)23)6-12-4-2-1-3-5-12)20-10-14-7-16-17(24-16)8-15(14)11-20/h1-5,13-17H,6-11H2,(H,22,23)/t13-,14+,15+,16-,17-/m0/s1
InChIKeyOHBDECSEYPYYKH-BIVLZKPYSA-N
MW329.40 g/mol
LogP1.96
Rot. Bonds5

About (2S)-4-[(1aS,2aS,5aS,6aS)-1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f]isoindol-4-yl]-2-benzyl-4-oxobutanoic acid

(2S)-4-[(1aS,2aS,5aS,6aS)-1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f]isoindol-4-yl]-2-benzyl-4-oxobutanoic acid (PubChem CID 139636752) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S)-4-[(1aS,2aS,5aS,6aS)-1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f]isoindol-4-yl]-2-benzyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(1aS,2aS,5aS,6aS)-1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f]isoindol-4-yl]-2-benzyl-4-oxobutanoic acid
PubChem CID139636752
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(2S)-4-[(1aS,2aS,5aS,6aS)-1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f]isoindol-4-yl]-2-benzyl-4-oxobutanoic acid
SMILESO=C(O)[C@H](CC(=O)N1C[C@H]2C[C@@H]3O[C@H]3C[C@@H]2C1)Cc1ccccc1
InChIInChI=1S/C19H23NO4/c21-18(9-13(19(22)23)6-12-4-2-1-3-5-12)20-10-14-7-16-17(24-16)8-15(14)11-20/h1-5,13-17H,6-11H2,(H,22,23)/t13-,14+,15+,16-,17-/m0/s1
InChIKeyOHBDECSEYPYYKH-BIVLZKPYSA-N
XLogP1.96
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S)-4-[(1aS,2aS,5aS,6aS)-1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f]isoindol-4-yl]-2-benzyl-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid;hydrate
CID 67758547
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid
CID 67757796
(2R)-2-benzyl-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid
CID 15018101
(2R)-2-benzyl-4-(4,6-dihydrothieno[3,4-c]pyrrol-5-yl)-4-oxobutanoic acid
CID 15337449
(2S)-4-[(3aS,7aR)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid
CID 169444076
(2S)-2-benzyl-4-(5-methyl-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid
CID 22942366
(2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid;(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 66552084
(4-nitrophenyl) (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate
CID 10503070
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-phenylethanone
CID 110867856
1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-amino-3-phenylpropan-1-one;hydrochloride
CID 119951607
(2S)-2-benzyl-4-sulfanylidenepentanoic acid
CID 87997120
2-benzylbutanedioic acid;ethanol
CID 174894815

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1aS,2aS,5aS,6aS)-1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f]isoindol-4-yl]-2-benzyl-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[(1aS,2aS,5aS,6aS)-1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f]isoindol-4-yl]-2-benzyl-4-oxobutanoic acid (CID 139636752) is (2S)-4-[(1aS,2aS,5aS,6aS)-1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f]isoindol-4-yl]-2-benzyl-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[(1aS,2aS,5aS,6aS)-1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f]isoindol-4-yl]-2-benzyl-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[(1aS,2aS,5aS,6aS)-1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f]isoindol-4-yl]-2-benzyl-4-oxobutanoic acid is O=C(O)[C@H](CC(=O)N1C[C@H]2C[C@@H]3O[C@H]3C[C@@H]2C1)Cc1ccccc1.
What is the InChIKey of (2S)-4-[(1aS,2aS,5aS,6aS)-1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f]isoindol-4-yl]-2-benzyl-4-oxobutanoic acid?
The InChIKey is OHBDECSEYPYYKH-BIVLZKPYSA-N. The full InChI is InChI=1S/C19H23NO4/c21-18(9-13(19(22)23)6-12-4-2-1-3-5-12)20-10-14-7-16-17(24-16)8-15(14)11-20/h1-5,13-17H,6-11H2,(H,22,23)/t13-,14+,15+,16-,17-/m0/s1.
What are the key properties of (2S)-4-[(1aS,2aS,5aS,6aS)-1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f]isoindol-4-yl]-2-benzyl-4-oxobutanoic acid?
(2S)-4-[(1aS,2aS,5aS,6aS)-1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f]isoindol-4-yl]-2-benzyl-4-oxobutanoic acid has a molecular weight of 329.40 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(1aS,2aS,5aS,6aS)-1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f]isoindol-4-yl]-2-benzyl-4-oxobutanoic acid is sourced from PubChem (CID 139636752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).