(3aS,7aS)-5-methyl-2-[(1R)-1-phenylethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H19NO2 — CID 42100229

IUPAC(3aS,7aS)-5-methyl-2-[(1R)-1-phenylethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@@H]2C(=O)N([C@H](C)c3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C17H19NO2/c1-11-8-9-14-15(10-11)17(20)18(16(14)19)12(2)13-6-4-3-5-7-13/h3-8,12,14-15H,9-10H2,1-2H3/t12-,14+,15+/m1/s1
InChIKeyDCRQSHADRNZBTM-SNPRPXQTSA-N
MW269.34 g/mol
LogP3.09
Rot. Bonds2

About (3aS,7aS)-5-methyl-2-[(1R)-1-phenylethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-5-methyl-2-[(1R)-1-phenylethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 42100229) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (3aS,7aS)-5-methyl-2-[(1R)-1-phenylethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-5-methyl-2-[(1R)-1-phenylethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID42100229
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(3aS,7aS)-5-methyl-2-[(1R)-1-phenylethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@@H]2C(=O)N([C@H](C)c3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C17H19NO2/c1-11-8-9-14-15(10-11)17(20)18(16(14)19)12(2)13-6-4-3-5-7-13/h3-8,12,14-15H,9-10H2,1-2H3/t12-,14+,15+/m1/s1
InChIKeyDCRQSHADRNZBTM-SNPRPXQTSA-N
XLogP3.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.09
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'}

Analyze (3aS,7aS)-5-methyl-2-[(1R)-1-phenylethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

3-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid
CID 21178469
(3aS,7aR)-2-benzyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 739301
3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
CID 134961753
3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-phenylethyl]benzamide
CID 98168426
(3aR,7aR)-5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 745681
5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3098059
(3aS,7aR)-5-methyl-2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 799576
(3aS,7aS)-5-methyl-2-(6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98336403
2-(4-chlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 19166338
(1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 100807735
(1S,2S,6R,7R,8S,10R)-4-[(1S)-1-phenylethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 21311355
(3aR,7aS)-2-cyclohexyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 757840

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5-methyl-2-[(1R)-1-phenylethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-5-methyl-2-[(1R)-1-phenylethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 42100229) is (3aS,7aS)-5-methyl-2-[(1R)-1-phenylethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-5-methyl-2-[(1R)-1-phenylethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-5-methyl-2-[(1R)-1-phenylethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CC[C@@H]2C(=O)N([C@H](C)c3ccccc3)C(=O)[C@H]2C1.
What is the InChIKey of (3aS,7aS)-5-methyl-2-[(1R)-1-phenylethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is DCRQSHADRNZBTM-SNPRPXQTSA-N. The full InChI is InChI=1S/C17H19NO2/c1-11-8-9-14-15(10-11)17(20)18(16(14)19)12(2)13-6-4-3-5-7-13/h3-8,12,14-15H,9-10H2,1-2H3/t12-,14+,15+/m1/s1.
What are the key properties of (3aS,7aS)-5-methyl-2-[(1R)-1-phenylethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-5-methyl-2-[(1R)-1-phenylethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 269.34 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5-methyl-2-[(1R)-1-phenylethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 42100229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).