1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one

C17H24FNO3S — CID 70735599

IUPAC1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one
SMILESCC[C@@]1(O)CCN(C(=O)CCSCc2ccc(F)cc2)C[C@H]1O
InChIInChI=1S/C17H24FNO3S/c1-2-17(22)8-9-19(11-15(17)20)16(21)7-10-23-12-13-3-5-14(18)6-4-13/h3-6,15,20,22H,2,7-12H2,1H3/t15-,17-/m1/s1
InChIKeyLUOHXUWIQSLIML-NVXWUHKLSA-N
MW341.45 g/mol
LogP2.18
Rot. Bonds6

About 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one

1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one (PubChem CID 70735599) has the molecular formula C17H24FNO3S and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one
PubChem CID70735599
Molecular FormulaC17H24FNO3S
Molecular Weight341.45 g/mol
Exact Mass341.15
IUPAC Name1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one
SMILESCC[C@@]1(O)CCN(C(=O)CCSCc2ccc(F)cc2)C[C@H]1O
InChIInChI=1S/C17H24FNO3S/c1-2-17(22)8-9-19(11-15(17)20)16(21)7-10-23-12-13-3-5-14(18)6-4-13/h3-6,15,20,22H,2,7-12H2,1H3/t15-,17-/m1/s1
InChIKeyLUOHXUWIQSLIML-NVXWUHKLSA-N
XLogP2.18
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one?
The IUPAC name of 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one (CID 70735599) is 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one?
The canonical SMILES for 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one is CC[C@@]1(O)CCN(C(=O)CCSCc2ccc(F)cc2)C[C@H]1O.
What is the InChIKey of 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one?
The InChIKey is LUOHXUWIQSLIML-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H24FNO3S/c1-2-17(22)8-9-19(11-15(17)20)16(21)7-10-23-12-13-3-5-14(18)6-4-13/h3-6,15,20,22H,2,7-12H2,1H3/t15-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one?
1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one has a molecular weight of 341.45 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one is sourced from PubChem (CID 70735599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).