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

C13H20N2O3 — CID 146119886

IUPAC(3S,3aS,6aS)-5-acetyl-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCC(=O)N1C[C@@H]2[C@H](OCC3CC3)C(=O)N(C)[C@@H]2C1
InChIInChI=1S/C13H20N2O3/c1-8(16)15-5-10-11(6-15)14(2)13(17)12(10)18-7-9-3-4-9/h9-12H,3-7H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeyXLWKAIIOZUQRED-TUAOUCFPSA-N
MW252.31 g/mol
LogP0.10
Rot. Bonds3

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

(3S,3aS,6aS)-5-acetyl-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146119886) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-acetyl-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name(3S,3aS,6aS)-5-acetyl-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146119886
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name(3S,3aS,6aS)-5-acetyl-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCC(=O)N1C[C@@H]2[C@H](OCC3CC3)C(=O)N(C)[C@@H]2C1
InChIInChI=1S/C13H20N2O3/c1-8(16)15-5-10-11(6-15)14(2)13(17)12(10)18-7-9-3-4-9/h9-12H,3-7H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeyXLWKAIIOZUQRED-TUAOUCFPSA-N
XLogP0.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-5-acetyl-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The IUPAC name of (3S,3aS,6aS)-5-acetyl-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146119886) is (3S,3aS,6aS)-5-acetyl-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.
What is the SMILES notation for (3S,3aS,6aS)-5-acetyl-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The canonical SMILES for (3S,3aS,6aS)-5-acetyl-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is CC(=O)N1C[C@@H]2[C@H](OCC3CC3)C(=O)N(C)[C@@H]2C1.
What is the InChIKey of (3S,3aS,6aS)-5-acetyl-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is XLWKAIIOZUQRED-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-8(16)15-5-10-11(6-15)14(2)13(17)12(10)18-7-9-3-4-9/h9-12H,3-7H2,1-2H3/t10-,11+,12-/m0/s1.
What are the key properties of (3S,3aS,6aS)-5-acetyl-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-5-acetyl-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 252.31 g/mol, XLogP of 0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-5-acetyl-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146119886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).