(3aR,6aS)-5-[1-(4-iodophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C14H19IN2 — CID 114083159

IUPAC(3aR,6aS)-5-[1-(4-iodophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(c1ccc(I)cc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H19IN2/c1-10(11-2-4-14(15)5-3-11)17-8-12-6-16-7-13(12)9-17/h2-5,10,12-13,16H,6-9H2,1H3/t10?,12-,13+
InChIKeySOZFFHQVDSMCLA-VGPLMAKISA-N
MW342.22 g/mol
LogP2.50
Rot. Bonds2

About (3aR,6aS)-5-[1-(4-iodophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-[1-(4-iodophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 114083159) has the molecular formula C14H19IN2 and a molecular weight of 342.22 g/mol. Its IUPAC name is (3aR,6aS)-5-[1-(4-iodophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-[1-(4-iodophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID114083159
Molecular FormulaC14H19IN2
Molecular Weight342.22 g/mol
Exact Mass342.06
IUPAC Name(3aR,6aS)-5-[1-(4-iodophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(c1ccc(I)cc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H19IN2/c1-10(11-2-4-14(15)5-3-11)17-8-12-6-16-7-13(12)9-17/h2-5,10,12-13,16H,6-9H2,1H3/t10?,12-,13+
InChIKeySOZFFHQVDSMCLA-VGPLMAKISA-N
XLogP2.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[1-(4-iodophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-[1-(4-iodophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 114083159) is (3aR,6aS)-5-[1-(4-iodophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-[1-(4-iodophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-[1-(4-iodophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC(c1ccc(I)cc1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[1-(4-iodophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is SOZFFHQVDSMCLA-VGPLMAKISA-N. The full InChI is InChI=1S/C14H19IN2/c1-10(11-2-4-14(15)5-3-11)17-8-12-6-16-7-13(12)9-17/h2-5,10,12-13,16H,6-9H2,1H3/t10?,12-,13+.
What are the key properties of (3aR,6aS)-5-[1-(4-iodophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-[1-(4-iodophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 342.22 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[1-(4-iodophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 114083159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).