(3S,3aS,6aS)-3-methoxy-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

C13H21N3O4 — CID 146119997

IUPAC(3S,3aS,6aS)-3-methoxy-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCO[C@@H]1C(=O)N(C)[C@@H]2CN(C(=O)N3CCOCC3)C[C@H]12
InChIInChI=1S/C13H21N3O4/c1-14-10-8-16(7-9(10)11(19-2)12(14)17)13(18)15-3-5-20-6-4-15/h9-11H,3-8H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyUOGSQDVKUOHXRC-AXFHLTTASA-N
MW283.33 g/mol
LogP-0.77
Rot. Bonds1

About (3S,3aS,6aS)-3-methoxy-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

(3S,3aS,6aS)-3-methoxy-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146119997) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-methoxy-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name(3S,3aS,6aS)-3-methoxy-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146119997
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name(3S,3aS,6aS)-3-methoxy-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCO[C@@H]1C(=O)N(C)[C@@H]2CN(C(=O)N3CCOCC3)C[C@H]12
InChIInChI=1S/C13H21N3O4/c1-14-10-8-16(7-9(10)11(19-2)12(14)17)13(18)15-3-5-20-6-4-15/h9-11H,3-8H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyUOGSQDVKUOHXRC-AXFHLTTASA-N
XLogP-0.77
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6aS)-3-methoxy-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-3-methoxy-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The IUPAC name of (3S,3aS,6aS)-3-methoxy-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146119997) is (3S,3aS,6aS)-3-methoxy-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.
What is the SMILES notation for (3S,3aS,6aS)-3-methoxy-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The canonical SMILES for (3S,3aS,6aS)-3-methoxy-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is CO[C@@H]1C(=O)N(C)[C@@H]2CN(C(=O)N3CCOCC3)C[C@H]12.
What is the InChIKey of (3S,3aS,6aS)-3-methoxy-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is UOGSQDVKUOHXRC-AXFHLTTASA-N. The full InChI is InChI=1S/C13H21N3O4/c1-14-10-8-16(7-9(10)11(19-2)12(14)17)13(18)15-3-5-20-6-4-15/h9-11H,3-8H2,1-2H3/t9-,10+,11-/m0/s1.
What are the key properties of (3S,3aS,6aS)-3-methoxy-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-3-methoxy-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 283.33 g/mol, XLogP of -0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-3-methoxy-1-methyl-5-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146119997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).