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

C14H22N2O4 — CID 146119885

IUPAC(3S,3aS,6aS)-3-(cyclopropylmethoxy)-5-(2-methoxyacetyl)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCOCC(=O)N1C[C@@H]2[C@H](OCC3CC3)C(=O)N(C)[C@@H]2C1
InChIInChI=1S/C14H22N2O4/c1-15-11-6-16(12(17)8-19-2)5-10(11)13(14(15)18)20-7-9-3-4-9/h9-11,13H,3-8H2,1-2H3/t10-,11+,13-/m0/s1
InChIKeyNNOQZOAPNDOEHV-LOWVWBTDSA-N
MW282.34 g/mol
LogP-0.27
Rot. Bonds5

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

(3S,3aS,6aS)-3-(cyclopropylmethoxy)-5-(2-methoxyacetyl)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146119885) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-(cyclopropylmethoxy)-5-(2-methoxyacetyl)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name(3S,3aS,6aS)-3-(cyclopropylmethoxy)-5-(2-methoxyacetyl)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146119885
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name(3S,3aS,6aS)-3-(cyclopropylmethoxy)-5-(2-methoxyacetyl)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCOCC(=O)N1C[C@@H]2[C@H](OCC3CC3)C(=O)N(C)[C@@H]2C1
InChIInChI=1S/C14H22N2O4/c1-15-11-6-16(12(17)8-19-2)5-10(11)13(14(15)18)20-7-9-3-4-9/h9-11,13H,3-8H2,1-2H3/t10-,11+,13-/m0/s1
InChIKeyNNOQZOAPNDOEHV-LOWVWBTDSA-N
XLogP-0.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6aS)-3-(cyclopropylmethoxy)-5-(2-methoxyacetyl)-1-methyl-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-(cyclopropylmethoxy)-5-(2-methoxyacetyl)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The IUPAC name of (3S,3aS,6aS)-3-(cyclopropylmethoxy)-5-(2-methoxyacetyl)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146119885) is (3S,3aS,6aS)-3-(cyclopropylmethoxy)-5-(2-methoxyacetyl)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.
What is the SMILES notation for (3S,3aS,6aS)-3-(cyclopropylmethoxy)-5-(2-methoxyacetyl)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The canonical SMILES for (3S,3aS,6aS)-3-(cyclopropylmethoxy)-5-(2-methoxyacetyl)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is COCC(=O)N1C[C@@H]2[C@H](OCC3CC3)C(=O)N(C)[C@@H]2C1.
What is the InChIKey of (3S,3aS,6aS)-3-(cyclopropylmethoxy)-5-(2-methoxyacetyl)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is NNOQZOAPNDOEHV-LOWVWBTDSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-15-11-6-16(12(17)8-19-2)5-10(11)13(14(15)18)20-7-9-3-4-9/h9-11,13H,3-8H2,1-2H3/t10-,11+,13-/m0/s1.
What are the key properties of (3S,3aS,6aS)-3-(cyclopropylmethoxy)-5-(2-methoxyacetyl)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-3-(cyclopropylmethoxy)-5-(2-methoxyacetyl)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 282.34 g/mol, XLogP of -0.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-3-(cyclopropylmethoxy)-5-(2-methoxyacetyl)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146119885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).