(3aS,4R,7aS)-6-ethenyl-2-methyl-4-morpholin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C15H20N2O3 — CID 132837703

IUPAC(3aS,4R,7aS)-6-ethenyl-2-methyl-4-morpholin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CC1=C[C@@H](N2CCOCC2)[C@H]2C(=O)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C15H20N2O3/c1-3-10-8-11-13(15(19)16(2)14(11)18)12(9-10)17-4-6-20-7-5-17/h3,9,11-13H,1,4-8H2,2H3/t11-,12+,13-/m0/s1
InChIKeyGKJADLKXJZNVIY-XQQFMLRXSA-N
MW276.34 g/mol
LogP0.43
Rot. Bonds2

About (3aS,4R,7aS)-6-ethenyl-2-methyl-4-morpholin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aS)-6-ethenyl-2-methyl-4-morpholin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 132837703) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (3aS,4R,7aS)-6-ethenyl-2-methyl-4-morpholin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aS)-6-ethenyl-2-methyl-4-morpholin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID132837703
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(3aS,4R,7aS)-6-ethenyl-2-methyl-4-morpholin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CC1=C[C@@H](N2CCOCC2)[C@H]2C(=O)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C15H20N2O3/c1-3-10-8-11-13(15(19)16(2)14(11)18)12(9-10)17-4-6-20-7-5-17/h3,9,11-13H,1,4-8H2,2H3/t11-,12+,13-/m0/s1
InChIKeyGKJADLKXJZNVIY-XQQFMLRXSA-N
XLogP0.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-6-ethenyl-2-methyl-4-morpholin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aS)-6-ethenyl-2-methyl-4-morpholin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 132837703) is (3aS,4R,7aS)-6-ethenyl-2-methyl-4-morpholin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aS)-6-ethenyl-2-methyl-4-morpholin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aS)-6-ethenyl-2-methyl-4-morpholin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C=CC1=C[C@@H](N2CCOCC2)[C@H]2C(=O)N(C)C(=O)[C@H]2C1.
What is the InChIKey of (3aS,4R,7aS)-6-ethenyl-2-methyl-4-morpholin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is GKJADLKXJZNVIY-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-10-8-11-13(15(19)16(2)14(11)18)12(9-10)17-4-6-20-7-5-17/h3,9,11-13H,1,4-8H2,2H3/t11-,12+,13-/m0/s1.
What are the key properties of (3aS,4R,7aS)-6-ethenyl-2-methyl-4-morpholin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aS)-6-ethenyl-2-methyl-4-morpholin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 276.34 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-6-ethenyl-2-methyl-4-morpholin-4-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 132837703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).