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

C26H31NO3 — CID 141477633

IUPACbenzyl (2S)-2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate
SMILESO=CC[C@@](Cc1ccccc1)(C(=O)OCc1ccccc1)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C26H31NO3/c28-16-15-26(17-21-9-3-1-4-10-21,25(29)30-20-22-11-5-2-6-12-22)27-18-23-13-7-8-14-24(23)19-27/h1-6,9-12,16,23-24H,7-8,13-15,17-20H2/t23-,24+,26-/m1/s1
InChIKeyYEXHUDSRCOBOKM-RMTZWNOUSA-N
MW405.54 g/mol
LogP4.42
Rot. Bonds8

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

benzyl (2S)-2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate (PubChem CID 141477633) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is benzyl (2S)-2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate
PubChem CID141477633
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Namebenzyl (2S)-2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate
SMILESO=CC[C@@](Cc1ccccc1)(C(=O)OCc1ccccc1)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C26H31NO3/c28-16-15-26(17-21-9-3-1-4-10-21,25(29)30-20-22-11-5-2-6-12-22)27-18-23-13-7-8-14-24(23)19-27/h1-6,9-12,16,23-24H,7-8,13-15,17-20H2/t23-,24+,26-/m1/s1
InChIKeyYEXHUDSRCOBOKM-RMTZWNOUSA-N
XLogP4.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate?
The IUPAC name of benzyl (2S)-2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate (CID 141477633) is benzyl (2S)-2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate.
What is the SMILES notation for benzyl (2S)-2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate?
The canonical SMILES for benzyl (2S)-2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate is O=CC[C@@](Cc1ccccc1)(C(=O)OCc1ccccc1)N1C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of benzyl (2S)-2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate?
The InChIKey is YEXHUDSRCOBOKM-RMTZWNOUSA-N. The full InChI is InChI=1S/C26H31NO3/c28-16-15-26(17-21-9-3-1-4-10-21,25(29)30-20-22-11-5-2-6-12-22)27-18-23-13-7-8-14-24(23)19-27/h1-6,9-12,16,23-24H,7-8,13-15,17-20H2/t23-,24+,26-/m1/s1.
What are the key properties of benzyl (2S)-2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate?
benzyl (2S)-2-[(3aS,7aR)-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 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate is sourced from PubChem (CID 141477633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).