[(1R)-1-[1-(5-ethylpyrazin-2-yl)piperidin-4-yl]ethyl] methanesulfonate

C14H23N3O3S — CID 87113115

IUPAC[(1R)-1-[1-(5-ethylpyrazin-2-yl)piperidin-4-yl]ethyl] methanesulfonate
SMILESCCc1cnc(N2CCC([C@@H](C)OS(C)(=O)=O)CC2)cn1
InChIInChI=1S/C14H23N3O3S/c1-4-13-9-16-14(10-15-13)17-7-5-12(6-8-17)11(2)20-21(3,18)19/h9-12H,4-8H2,1-3H3/t11-/m1/s1
InChIKeyHBWSKEDYOFQTOI-LLVKDONJSA-N
MW313.42 g/mol
LogP1.62
Rot. Bonds5

About [(1R)-1-[1-(5-ethylpyrazin-2-yl)piperidin-4-yl]ethyl] methanesulfonate

[(1R)-1-[1-(5-ethylpyrazin-2-yl)piperidin-4-yl]ethyl] methanesulfonate (PubChem CID 87113115) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is [(1R)-1-[1-(5-ethylpyrazin-2-yl)piperidin-4-yl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1R)-1-[1-(5-ethylpyrazin-2-yl)piperidin-4-yl]ethyl] methanesulfonate
PubChem CID87113115
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name[(1R)-1-[1-(5-ethylpyrazin-2-yl)piperidin-4-yl]ethyl] methanesulfonate
SMILESCCc1cnc(N2CCC([C@@H](C)OS(C)(=O)=O)CC2)cn1
InChIInChI=1S/C14H23N3O3S/c1-4-13-9-16-14(10-15-13)17-7-5-12(6-8-17)11(2)20-21(3,18)19/h9-12H,4-8H2,1-3H3/t11-/m1/s1
InChIKeyHBWSKEDYOFQTOI-LLVKDONJSA-N
XLogP1.62
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(1R)-1-[1-(5-ethylpyrazin-2-yl)piperidin-4-yl]ethyl] methanesulfonate?
The IUPAC name of [(1R)-1-[1-(5-ethylpyrazin-2-yl)piperidin-4-yl]ethyl] methanesulfonate (CID 87113115) is [(1R)-1-[1-(5-ethylpyrazin-2-yl)piperidin-4-yl]ethyl] methanesulfonate.
What is the SMILES notation for [(1R)-1-[1-(5-ethylpyrazin-2-yl)piperidin-4-yl]ethyl] methanesulfonate?
The canonical SMILES for [(1R)-1-[1-(5-ethylpyrazin-2-yl)piperidin-4-yl]ethyl] methanesulfonate is CCc1cnc(N2CCC([C@@H](C)OS(C)(=O)=O)CC2)cn1.
What is the InChIKey of [(1R)-1-[1-(5-ethylpyrazin-2-yl)piperidin-4-yl]ethyl] methanesulfonate?
The InChIKey is HBWSKEDYOFQTOI-LLVKDONJSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-4-13-9-16-14(10-15-13)17-7-5-12(6-8-17)11(2)20-21(3,18)19/h9-12H,4-8H2,1-3H3/t11-/m1/s1.
What are the key properties of [(1R)-1-[1-(5-ethylpyrazin-2-yl)piperidin-4-yl]ethyl] methanesulfonate?
[(1R)-1-[1-(5-ethylpyrazin-2-yl)piperidin-4-yl]ethyl] methanesulfonate has a molecular weight of 313.42 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[1-(5-ethylpyrazin-2-yl)piperidin-4-yl]ethyl] methanesulfonate is sourced from PubChem (CID 87113115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).