(3aR,4S,7R,7aS)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C12H16N2O4 — CID 110191488

IUPAC(3aR,4S,7R,7aS)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1N1CCOCC1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C12H16N2O4/c15-11-9-7-1-2-8(18-7)10(9)12(16)14(11)13-3-5-17-6-4-13/h7-10H,1-6H2/t7-,8+,9-,10+
InChIKeyGDLOYQZATXUEBJ-YNFQOJQRSA-N
MW252.27 g/mol
LogP-0.60
Rot. Bonds1

About (3aR,4S,7R,7aS)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7R,7aS)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 110191488) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID110191488
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(3aR,4S,7R,7aS)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1N1CCOCC1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C12H16N2O4/c15-11-9-7-1-2-8(18-7)10(9)12(16)14(11)13-3-5-17-6-4-13/h7-10H,1-6H2/t7-,8+,9-,10+
InChIKeyGDLOYQZATXUEBJ-YNFQOJQRSA-N
XLogP-0.60
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aS)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aS)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 110191488) is (3aR,4S,7R,7aS)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aS)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aS)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@H](C(=O)N1N1CCOCC1)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (3aR,4S,7R,7aS)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is GDLOYQZATXUEBJ-YNFQOJQRSA-N. The full InChI is InChI=1S/C12H16N2O4/c15-11-9-7-1-2-8(18-7)10(9)12(16)14(11)13-3-5-17-6-4-13/h7-10H,1-6H2/t7-,8+,9-,10+.
What are the key properties of (3aR,4S,7R,7aS)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7R,7aS)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 252.27 g/mol, XLogP of -0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 110191488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).