(3aR,7aR)-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H18N2O4 — CID 7952277

IUPAC(3aR,7aR)-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCOCC1
InChIInChI=1S/C14H18N2O4/c17-12(15-5-7-20-8-6-15)9-16-13(18)10-3-1-2-4-11(10)14(16)19/h1-2,10-11H,3-9H2/t10-,11-/m1/s1
InChIKeyKNCIBNQUOBMICK-GHMZBOCLSA-N
MW278.31 g/mol
LogP-0.20
Rot. Bonds2

About (3aR,7aR)-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 7952277) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (3aR,7aR)-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID7952277
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(3aR,7aR)-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCOCC1
InChIInChI=1S/C14H18N2O4/c17-12(15-5-7-20-8-6-15)9-16-13(18)10-3-1-2-4-11(10)14(16)19/h1-2,10-11H,3-9H2/t10-,11-/m1/s1
InChIKeyKNCIBNQUOBMICK-GHMZBOCLSA-N
XLogP-0.20
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 7952277) is (3aR,7aR)-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCOCC1.
What is the InChIKey of (3aR,7aR)-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is KNCIBNQUOBMICK-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-12(15-5-7-20-8-6-15)9-16-13(18)10-3-1-2-4-11(10)14(16)19/h1-2,10-11H,3-9H2/t10-,11-/m1/s1.
What are the key properties of (3aR,7aR)-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 278.31 g/mol, XLogP of -0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 7952277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).