benzyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate

C26H31NO3 — CID 54553080

IUPACbenzyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate
SMILESO=C(OCc1ccccc1)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1
InChIInChI=1S/C26H31NO3/c28-25(27-17-22-13-7-8-14-23(22)18-27)16-24(15-20-9-3-1-4-10-20)26(29)30-19-21-11-5-2-6-12-21/h1-6,9-12,22-24H,7-8,13-19H2/t22-,23+,24-/m0/s1
InChIKeyZLGJAPPHSNWLBJ-VXNXHJTFSA-N
MW405.54 g/mol
LogP4.63
Rot. Bonds7

About benzyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate

benzyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate (PubChem CID 54553080) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is benzyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate
PubChem CID54553080
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Namebenzyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate
SMILESO=C(OCc1ccccc1)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1
InChIInChI=1S/C26H31NO3/c28-25(27-17-22-13-7-8-14-23(22)18-27)16-24(15-20-9-3-1-4-10-20)26(29)30-19-21-11-5-2-6-12-21/h1-6,9-12,22-24H,7-8,13-19H2/t22-,23+,24-/m0/s1
InChIKeyZLGJAPPHSNWLBJ-VXNXHJTFSA-N
XLogP4.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate?
The IUPAC name of benzyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate (CID 54553080) is benzyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate.
What is the SMILES notation for benzyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate?
The canonical SMILES for benzyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate is O=C(OCc1ccccc1)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1.
What is the InChIKey of benzyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate?
The InChIKey is ZLGJAPPHSNWLBJ-VXNXHJTFSA-N. The full InChI is InChI=1S/C26H31NO3/c28-25(27-17-22-13-7-8-14-23(22)18-27)16-24(15-20-9-3-1-4-10-20)26(29)30-19-21-11-5-2-6-12-21/h1-6,9-12,22-24H,7-8,13-19H2/t22-,23+,24-/m0/s1.
What are the key properties of benzyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate?
benzyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate has a molecular weight of 405.54 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate is sourced from PubChem (CID 54553080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).