(3aR,6aR)-5-amino-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

C7H11N3O2 — CID 129497775

IUPAC(3aR,6aR)-5-amino-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCN1C(=O)[C@H]2CN(N)C[C@@H]2C1=O
InChIInChI=1S/C7H11N3O2/c1-9-6(11)4-2-10(8)3-5(4)7(9)12/h4-5H,2-3,8H2,1H3/t4-,5-/m0/s1
InChIKeyNQFDVCLYCDFFHK-WHFBIAKZSA-N
MW169.18 g/mol
LogP-1.59
Rot. Bonds

About (3aR,6aR)-5-amino-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

(3aR,6aR)-5-amino-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 129497775) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is (3aR,6aR)-5-amino-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aR,6aR)-5-amino-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID129497775
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name(3aR,6aR)-5-amino-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCN1C(=O)[C@H]2CN(N)C[C@@H]2C1=O
InChIInChI=1S/C7H11N3O2/c1-9-6(11)4-2-10(8)3-5(4)7(9)12/h4-5H,2-3,8H2,1H3/t4-,5-/m0/s1
InChIKeyNQFDVCLYCDFFHK-WHFBIAKZSA-N
XLogP-1.59
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-1.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aS)-5-[(2S)-2-aminopropanoyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 129499770
5-methyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 14158887
(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11030173
(3aS,6aR)-2-methyl-5-prop-2-enoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 136588917
5-amino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3545680
5-(2-aminoacetyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
CID 121202115
(3aR,6aR)-5-(2-azidoethyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 129498382
2-methyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione
CID 85416219
(3aR,7aR)-5-amino-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
CID 129495641
(3aS,7aR)-5-(2-chloroacetyl)-2-methyl-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
CID 129495596
3-amino-1-methylazetidin-2-one
CID 70338843
(1R,6S)-2,4-dimethyl-2,4-diazabicyclo[4.1.0]heptane-3,5-dione
CID 101042940

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-amino-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aR,6aR)-5-amino-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 129497775) is (3aR,6aR)-5-amino-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aR,6aR)-5-amino-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aR,6aR)-5-amino-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is CN1C(=O)[C@H]2CN(N)C[C@@H]2C1=O.
What is the InChIKey of (3aR,6aR)-5-amino-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is NQFDVCLYCDFFHK-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-9-6(11)4-2-10(8)3-5(4)7(9)12/h4-5H,2-3,8H2,1H3/t4-,5-/m0/s1.
What are the key properties of (3aR,6aR)-5-amino-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
(3aR,6aR)-5-amino-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 169.18 g/mol, XLogP of -1.59, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-amino-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 129497775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).