3-[(3aS,6aR)-5-amino-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol

C9H19N3O — CID 118533669

IUPAC3-[(3aS,6aR)-5-amino-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol
SMILESNN1C[C@@H]2CN(CCCO)C[C@@H]2C1
InChIInChI=1S/C9H19N3O/c10-12-6-8-4-11(2-1-3-13)5-9(8)7-12/h8-9,13H,1-7,10H2/t8-,9+
InChIKeyMYSHBIKHLKGEIO-DTORHVGOSA-N
MW185.27 g/mol
LogP-0.89
Rot. Bonds3

About 3-[(3aS,6aR)-5-amino-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol

3-[(3aS,6aR)-5-amino-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol (PubChem CID 118533669) has the molecular formula C9H19N3O and a molecular weight of 185.27 g/mol. Its IUPAC name is 3-[(3aS,6aR)-5-amino-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(3aS,6aR)-5-amino-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol
PubChem CID118533669
Molecular FormulaC9H19N3O
Molecular Weight185.27 g/mol
Exact Mass185.15
IUPAC Name3-[(3aS,6aR)-5-amino-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol
SMILESNN1C[C@@H]2CN(CCCO)C[C@@H]2C1
InChIInChI=1S/C9H19N3O/c10-12-6-8-4-11(2-1-3-13)5-9(8)7-12/h8-9,13H,1-7,10H2/t8-,9+
InChIKeyMYSHBIKHLKGEIO-DTORHVGOSA-N
XLogP-0.89
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aR)-5-amino-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol?
The IUPAC name of 3-[(3aS,6aR)-5-amino-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol (CID 118533669) is 3-[(3aS,6aR)-5-amino-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(3aS,6aR)-5-amino-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol?
The canonical SMILES for 3-[(3aS,6aR)-5-amino-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol is NN1C[C@@H]2CN(CCCO)C[C@@H]2C1.
What is the InChIKey of 3-[(3aS,6aR)-5-amino-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol?
The InChIKey is MYSHBIKHLKGEIO-DTORHVGOSA-N. The full InChI is InChI=1S/C9H19N3O/c10-12-6-8-4-11(2-1-3-13)5-9(8)7-12/h8-9,13H,1-7,10H2/t8-,9+.
What are the key properties of 3-[(3aS,6aR)-5-amino-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol?
3-[(3aS,6aR)-5-amino-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol has a molecular weight of 185.27 g/mol, XLogP of -0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6aR)-5-amino-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol is sourced from PubChem (CID 118533669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).