[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl-difluoroborane

C8H15BF2N2 — CID 140833379

IUPAC[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl-difluoroborane
SMILESFB(F)CN1CCN2CCC[C@H]2C1
InChIInChI=1S/C8H15BF2N2/c10-9(11)7-12-4-5-13-3-1-2-8(13)6-12/h8H,1-7H2/t8-/m0/s1
InChIKeyCJLWHIOLLYRZEM-QMMMGPOBSA-N
MW188.03 g/mol
LogP0.73
Rot. Bonds2

About [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl-difluoroborane

[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl-difluoroborane (PubChem CID 140833379) has the molecular formula C8H15BF2N2 and a molecular weight of 188.03 g/mol. Its IUPAC name is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl-difluoroborane.

Molecular Properties

Compound Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl-difluoroborane
PubChem CID140833379
Molecular FormulaC8H15BF2N2
Molecular Weight188.03 g/mol
Exact Mass188.13
IUPAC Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl-difluoroborane
SMILESFB(F)CN1CCN2CCC[C@H]2C1
InChIInChI=1S/C8H15BF2N2/c10-9(11)7-12-4-5-13-3-1-2-8(13)6-12/h8H,1-7H2/t8-/m0/s1
InChIKeyCJLWHIOLLYRZEM-QMMMGPOBSA-N
XLogP0.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.03
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl-difluoroborane?
The IUPAC name of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl-difluoroborane (CID 140833379) is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl-difluoroborane.
What is the SMILES notation for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl-difluoroborane?
The canonical SMILES for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl-difluoroborane is FB(F)CN1CCN2CCC[C@H]2C1.
What is the InChIKey of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl-difluoroborane?
The InChIKey is CJLWHIOLLYRZEM-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H15BF2N2/c10-9(11)7-12-4-5-13-3-1-2-8(13)6-12/h8H,1-7H2/t8-/m0/s1.
What are the key properties of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl-difluoroborane?
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl-difluoroborane has a molecular weight of 188.03 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl-difluoroborane is sourced from PubChem (CID 140833379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).