(3aR,6aS)-5-(2-morpholin-4-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione

C12H19N3O3 — CID 46201661

IUPAC(3aR,6aS)-5-(2-morpholin-4-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CNC[C@H]2C(=O)N1CCN1CCOCC1
InChIInChI=1S/C12H19N3O3/c16-11-9-7-13-8-10(9)12(17)15(11)2-1-14-3-5-18-6-4-14/h9-10,13H,1-8H2/t9-,10+
InChIKeyMVHJDBJWBWYILT-AOOOYVTPSA-N
MW253.30 g/mol
LogP-1.48
Rot. Bonds3

About (3aR,6aS)-5-(2-morpholin-4-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione

(3aR,6aS)-5-(2-morpholin-4-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 46201661) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is (3aR,6aS)-5-(2-morpholin-4-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-(2-morpholin-4-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID46201661
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name(3aR,6aS)-5-(2-morpholin-4-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@H]2CNC[C@H]2C(=O)N1CCN1CCOCC1
InChIInChI=1S/C12H19N3O3/c16-11-9-7-13-8-10(9)12(17)15(11)2-1-14-3-5-18-6-4-14/h9-10,13H,1-8H2/t9-,10+
InChIKeyMVHJDBJWBWYILT-AOOOYVTPSA-N
XLogP-1.48
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,6aS)-5-(2-morpholin-4-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione with MolForge

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Related Compounds

(3aS,6aR)-5-morpholin-4-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 46201660
(3aS,7aR)-5-chloro-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 712391
(1R,2S,6S,7S)-4-(2-morpholin-4-ylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6559550
(3aR,4S,7S,7aR)-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98542176
5-propyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 75146557
(3S)-3-amino-1-(2-morpholin-4-ylethyl)pyrrolidine-2,5-dione
CID 39220953
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 9098126
5-methyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 14158887
(3R)-3,5,7-trimethyl-1-(2-morpholin-4-ylethyl)-3H-azepin-2-one
CID 92856701
4-(azetidin-3-ylmethyl)morpholine
CID 66596271
3,4-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 25246712
4-[2-(azetidin-3-yl)ethyl]-1,4-oxazepane
CID 116679964

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(2-morpholin-4-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-(2-morpholin-4-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione (CID 46201661) is (3aR,6aS)-5-(2-morpholin-4-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-(2-morpholin-4-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-(2-morpholin-4-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione is O=C1[C@H]2CNC[C@H]2C(=O)N1CCN1CCOCC1.
What is the InChIKey of (3aR,6aS)-5-(2-morpholin-4-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is MVHJDBJWBWYILT-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H19N3O3/c16-11-9-7-13-8-10(9)12(17)15(11)2-1-14-3-5-18-6-4-14/h9-10,13H,1-8H2/t9-,10+.
What are the key properties of (3aR,6aS)-5-(2-morpholin-4-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-5-(2-morpholin-4-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 253.30 g/mol, XLogP of -1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(2-morpholin-4-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 46201661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).