(3aR,6aS)-5-methyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one

C7H12N2O — CID 118214307

IUPAC(3aR,6aS)-5-methyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one
SMILESCN1C[C@@H]2CNC[C@@H]2C1=O
InChIInChI=1S/C7H12N2O/c1-9-4-5-2-8-3-6(5)7(9)10/h5-6,8H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyFITYIFCGCNWDQG-WDSKDSINSA-N
MW140.19 g/mol
LogP-0.71
Rot. Bonds

About (3aR,6aS)-5-methyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one

(3aR,6aS)-5-methyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one (PubChem CID 118214307) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is (3aR,6aS)-5-methyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-5-methyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one
PubChem CID118214307
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name(3aR,6aS)-5-methyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one
SMILESCN1C[C@@H]2CNC[C@@H]2C1=O
InChIInChI=1S/C7H12N2O/c1-9-4-5-2-8-3-6(5)7(9)10/h5-6,8H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyFITYIFCGCNWDQG-WDSKDSINSA-N
XLogP-0.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-methyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-5-methyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one (CID 118214307) is (3aR,6aS)-5-methyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-5-methyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-5-methyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one is CN1C[C@@H]2CNC[C@@H]2C1=O.
What is the InChIKey of (3aR,6aS)-5-methyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is FITYIFCGCNWDQG-WDSKDSINSA-N. The full InChI is InChI=1S/C7H12N2O/c1-9-4-5-2-8-3-6(5)7(9)10/h5-6,8H,2-4H2,1H3/t5-,6-/m0/s1.
What are the key properties of (3aR,6aS)-5-methyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-5-methyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 140.19 g/mol, XLogP of -0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-methyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 118214307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).