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

C12H16N2O4 — CID 52947951

IUPAC(4S,7R)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C(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-BQKDNTBBSA-N
MW252.27 g/mol
LogP-0.60
Rot. Bonds1

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

(4S,7R)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 52947951) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (4S,7R)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(4S,7R)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID52947951
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(4S,7R)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C(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-BQKDNTBBSA-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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Related Compounds

(3aR,4S,7R,7aS)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 110191488
(3aS,4R,7S,7aR)-2-morpholin-4-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 110191474
(3aS,6aR)-5-morpholin-4-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 46201660
(3aR,4S,7S,7aR)-2-methylsulfonyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98478504
2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid
CID 27507291
(2S,6R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 57216876
(1R,2R,6R,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98150795
(4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 24991507
2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 44827728
(3aR,4S,7S,7aS)-2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98090950
(4S,7R)-2-(3-aminopropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 52946686
(3aS,4R,7S,7aR)-2-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 155963249

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (4S,7R)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 52947951) is (4S,7R)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (4S,7R)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (4S,7R)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is O=C1C2C(C(=O)N1N1CCOCC1)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (4S,7R)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is GDLOYQZATXUEBJ-BQKDNTBBSA-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 (4S,7R)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(4S,7R)-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 (4S,7R)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 52947951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).