(3aS,7aR)-2-benzyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H17NO2 — CID 739301

IUPAC(3aS,7aR)-2-benzyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C16H17NO2/c1-11-7-8-13-14(9-11)16(19)17(15(13)18)10-12-5-3-2-4-6-12/h2-7,13-14H,8-10H2,1H3/t13-,14+/m1/s1
InChIKeyUELKDFIWNLGGTL-KGLIPLIRSA-N
MW255.32 g/mol
LogP2.53
Rot. Bonds2

About (3aS,7aR)-2-benzyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-benzyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 739301) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is (3aS,7aR)-2-benzyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-benzyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID739301
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name(3aS,7aR)-2-benzyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C16H17NO2/c1-11-7-8-13-14(9-11)16(19)17(15(13)18)10-12-5-3-2-4-6-12/h2-7,13-14H,8-10H2,1H3/t13-,14+/m1/s1
InChIKeyUELKDFIWNLGGTL-KGLIPLIRSA-N
XLogP2.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-benzyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-benzyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 739301) is (3aS,7aR)-2-benzyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-benzyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-benzyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CC[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1.
What is the InChIKey of (3aS,7aR)-2-benzyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is UELKDFIWNLGGTL-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H17NO2/c1-11-7-8-13-14(9-11)16(19)17(15(13)18)10-12-5-3-2-4-6-12/h2-7,13-14H,8-10H2,1H3/t13-,14+/m1/s1.
What are the key properties of (3aS,7aR)-2-benzyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-benzyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 255.32 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-benzyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 739301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).