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

C14H18N2O4 — CID 98542176

IUPAC(3aR,4S,7S,7aR)-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1CCN1CCOCC1)[C@@H]1C=C[C@@H]2O1
InChIInChI=1S/C14H18N2O4/c17-13-11-9-1-2-10(20-9)12(11)14(18)16(13)4-3-15-5-7-19-8-6-15/h1-2,9-12H,3-8H2/t9-,10-,11-,12-/m0/s1
InChIKeyZWVVFZXPLQRADA-BJDJZHNGSA-N
MW278.31 g/mol
LogP-0.74
Rot. Bonds3

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

(3aR,4S,7S,7aR)-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98542176) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (3aR,4S,7S,7aR)-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7S,7aR)-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98542176
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(3aR,4S,7S,7aR)-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1CCN1CCOCC1)[C@@H]1C=C[C@@H]2O1
InChIInChI=1S/C14H18N2O4/c17-13-11-9-1-2-10(20-9)12(11)14(18)16(13)4-3-15-5-7-19-8-6-15/h1-2,9-12H,3-8H2/t9-,10-,11-,12-/m0/s1
InChIKeyZWVVFZXPLQRADA-BJDJZHNGSA-N
XLogP-0.74
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.74
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

(1R,2S,6S,7S)-4-(2-morpholin-4-ylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6559550
(3aS,4R,7S,7aR)-2-morpholin-4-yl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 110191474
(3aR,6aS)-5-(2-morpholin-4-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 46201661
(3aS,4R,7S,7aR)-2-(2-methoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 89448370
(3aS,7aR)-5-chloro-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 712391
(1S,2R,6S,7R)-4-(2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7279451
(3S)-3-amino-1-(2-morpholin-4-ylethyl)pyrrolidine-2,5-dione
CID 39220953
(3aS,4R,7S,7aR)-2-[2-[2-[[3-[2-[2-[(3aS,4R,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]ethoxymethyl]-1-bicyclo[1.1.1]pentanyl]methoxy]ethoxy]ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 176592758
(3R)-3,5,7-trimethyl-1-(2-morpholin-4-ylethyl)-3H-azepin-2-one
CID 92856701
(1R,2S,6R,7R)-4-(2-piperazin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23375679
(3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99173411
2-(3-triethoxysilylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 102027026

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aR)-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7S,7aR)-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 98542176) is (3aR,4S,7S,7aR)-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7S,7aR)-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7S,7aR)-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@@H](C(=O)N1CCN1CCOCC1)[C@@H]1C=C[C@@H]2O1.
What is the InChIKey of (3aR,4S,7S,7aR)-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is ZWVVFZXPLQRADA-BJDJZHNGSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-13-11-9-1-2-10(20-9)12(11)14(18)16(13)4-3-15-5-7-19-8-6-15/h1-2,9-12H,3-8H2/t9-,10-,11-,12-/m0/s1.
What are the key properties of (3aR,4S,7S,7aR)-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7S,7aR)-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 278.31 g/mol, XLogP of -0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aR)-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98542176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).