[(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate

C12H17FN4O3S — CID 86752023

IUPAC[(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1C[C@H]2CN(c3ncc(F)cn3)CCN2C1
InChIInChI=1S/C12H17FN4O3S/c1-21(18,19)20-11-4-10-7-17(3-2-16(10)8-11)12-14-5-9(13)6-15-12/h5-6,10-11H,2-4,7-8H2,1H3/t10-,11+/m0/s1
InChIKeyVPZAUECHJCLODB-WDEREUQCSA-N
MW316.36 g/mol
LogP-0.15
Rot. Bonds3

About [(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate

[(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate (PubChem CID 86752023) has the molecular formula C12H17FN4O3S and a molecular weight of 316.36 g/mol. Its IUPAC name is [(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate.

Molecular Properties

Compound Name[(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate
PubChem CID86752023
Molecular FormulaC12H17FN4O3S
Molecular Weight316.36 g/mol
Exact Mass316.10
IUPAC Name[(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1C[C@H]2CN(c3ncc(F)cn3)CCN2C1
InChIInChI=1S/C12H17FN4O3S/c1-21(18,19)20-11-4-10-7-17(3-2-16(10)8-11)12-14-5-9(13)6-15-12/h5-6,10-11H,2-4,7-8H2,1H3/t10-,11+/m0/s1
InChIKeyVPZAUECHJCLODB-WDEREUQCSA-N
XLogP-0.15
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate?
The IUPAC name of [(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate (CID 86752023) is [(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate.
What is the SMILES notation for [(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate?
The canonical SMILES for [(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate is CS(=O)(=O)O[C@@H]1C[C@H]2CN(c3ncc(F)cn3)CCN2C1.
What is the InChIKey of [(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate?
The InChIKey is VPZAUECHJCLODB-WDEREUQCSA-N. The full InChI is InChI=1S/C12H17FN4O3S/c1-21(18,19)20-11-4-10-7-17(3-2-16(10)8-11)12-14-5-9(13)6-15-12/h5-6,10-11H,2-4,7-8H2,1H3/t10-,11+/m0/s1.
What are the key properties of [(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate?
[(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate has a molecular weight of 316.36 g/mol, XLogP of -0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate is sourced from PubChem (CID 86752023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).