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

C12H14N2O4 — CID 110191474

IUPAC(3aS,4R,7S,7aR)-2-morpholin-4-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1N1CCOCC1)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C12H14N2O4/c15-11-9-7-1-2-8(18-7)10(9)12(16)14(11)13-3-5-17-6-4-13/h1-2,7-10H,3-6H2/t7-,8+,9-,10+
InChIKeyGXUHHKPPQKSYRX-YNFQOJQRSA-N
MW250.25 g/mol
LogP-0.83
Rot. Bonds1

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

(3aS,4R,7S,7aR)-2-morpholin-4-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 110191474) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-2-morpholin-4-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-2-morpholin-4-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID110191474
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(3aS,4R,7S,7aR)-2-morpholin-4-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1N1CCOCC1)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C12H14N2O4/c15-11-9-7-1-2-8(18-7)10(9)12(16)14(11)13-3-5-17-6-4-13/h1-2,7-10H,3-6H2/t7-,8+,9-,10+
InChIKeyGXUHHKPPQKSYRX-YNFQOJQRSA-N
XLogP-0.83
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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
(4S,7R)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 52947951
(3aR,4S,7S,7aR)-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98542176
(3aS,6aR)-5-morpholin-4-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 46201660
(3aS,4R,7S,7aR)-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 841974
2-morpholin-4-ylisoindole-1,3-dione
CID 57312191
(1S,2S,6S,7S)-4-piperidin-1-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306395
(3aS,4R,7S,7aS)-2-propan-2-yloxy-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 7427698
(3aS,4R,7S,7aR)-2-(4-chlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 1489201
(3aS,4R,7R,7aR)-2-(3-methylbutoxy)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 124825750
(1R,2S,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-3-one
CID 130834071
3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;ethane;methane;2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 157402153

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-2-morpholin-4-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aR)-2-morpholin-4-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 110191474) is (3aS,4R,7S,7aR)-2-morpholin-4-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aR)-2-morpholin-4-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aR)-2-morpholin-4-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@H](C(=O)N1N1CCOCC1)[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (3aS,4R,7S,7aR)-2-morpholin-4-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is GXUHHKPPQKSYRX-YNFQOJQRSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-11-9-7-1-2-8(18-7)10(9)12(16)14(11)13-3-5-17-6-4-13/h1-2,7-10H,3-6H2/t7-,8+,9-,10+.
What are the key properties of (3aS,4R,7S,7aR)-2-morpholin-4-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aR)-2-morpholin-4-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 250.25 g/mol, XLogP of -0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aR)-2-morpholin-4-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 110191474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).