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

C9H17IN2O — CID 155472504

IUPAC3-[(3aR,6aS)-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol
SMILESOCCCN1C[C@H]2CN(I)C[C@H]2C1
InChIInChI=1S/C9H17IN2O/c10-12-6-8-4-11(2-1-3-13)5-9(8)7-12/h8-9,13H,1-7H2/t8-,9+
InChIKeyRJGKYQVNDZGRKC-DTORHVGOSA-N
MW296.15 g/mol
LogP0.58
Rot. Bonds3

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

3-[(3aR,6aS)-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol (PubChem CID 155472504) has the molecular formula C9H17IN2O and a molecular weight of 296.15 g/mol. Its IUPAC name is 3-[(3aR,6aS)-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(3aR,6aS)-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol
PubChem CID155472504
Molecular FormulaC9H17IN2O
Molecular Weight296.15 g/mol
Exact Mass296.04
IUPAC Name3-[(3aR,6aS)-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol
SMILESOCCCN1C[C@H]2CN(I)C[C@H]2C1
InChIInChI=1S/C9H17IN2O/c10-12-6-8-4-11(2-1-3-13)5-9(8)7-12/h8-9,13H,1-7H2/t8-,9+
InChIKeyRJGKYQVNDZGRKC-DTORHVGOSA-N
XLogP0.58
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6aS)-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol?
The IUPAC name of 3-[(3aR,6aS)-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol (CID 155472504) is 3-[(3aR,6aS)-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(3aR,6aS)-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol?
The canonical SMILES for 3-[(3aR,6aS)-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol is OCCCN1C[C@H]2CN(I)C[C@H]2C1.
What is the InChIKey of 3-[(3aR,6aS)-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol?
The InChIKey is RJGKYQVNDZGRKC-DTORHVGOSA-N. The full InChI is InChI=1S/C9H17IN2O/c10-12-6-8-4-11(2-1-3-13)5-9(8)7-12/h8-9,13H,1-7H2/t8-,9+.
What are the key properties of 3-[(3aR,6aS)-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol?
3-[(3aR,6aS)-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol has a molecular weight of 296.15 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6aS)-5-iodo-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-ol is sourced from PubChem (CID 155472504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).