[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[3-(3-fluorophenyl)phenyl]methanone

C19H20FNO3 — CID 72936375

IUPAC[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[3-(3-fluorophenyl)phenyl]methanone
SMILESC[C@@]1(O)CCN(C(=O)c2cccc(-c3cccc(F)c3)c2)C[C@@H]1O
InChIInChI=1S/C19H20FNO3/c1-19(24)8-9-21(12-17(19)22)18(23)15-6-2-4-13(10-15)14-5-3-7-16(20)11-14/h2-7,10-11,17,22,24H,8-9,12H2,1H3/t17-,19+/m0/s1
InChIKeyNDRWGOOHTCRXEY-PKOBYXMFSA-N
MW329.37 g/mol
LogP2.45
Rot. Bonds2

About [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[3-(3-fluorophenyl)phenyl]methanone

[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[3-(3-fluorophenyl)phenyl]methanone (PubChem CID 72936375) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[3-(3-fluorophenyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[3-(3-fluorophenyl)phenyl]methanone
PubChem CID72936375
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[3-(3-fluorophenyl)phenyl]methanone
SMILESC[C@@]1(O)CCN(C(=O)c2cccc(-c3cccc(F)c3)c2)C[C@@H]1O
InChIInChI=1S/C19H20FNO3/c1-19(24)8-9-21(12-17(19)22)18(23)15-6-2-4-13(10-15)14-5-3-7-16(20)11-14/h2-7,10-11,17,22,24H,8-9,12H2,1H3/t17-,19+/m0/s1
InChIKeyNDRWGOOHTCRXEY-PKOBYXMFSA-N
XLogP2.45
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[3-(3-fluorophenyl)phenyl]methanone?
The IUPAC name of [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[3-(3-fluorophenyl)phenyl]methanone (CID 72936375) is [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[3-(3-fluorophenyl)phenyl]methanone.
What is the SMILES notation for [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[3-(3-fluorophenyl)phenyl]methanone?
The canonical SMILES for [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[3-(3-fluorophenyl)phenyl]methanone is C[C@@]1(O)CCN(C(=O)c2cccc(-c3cccc(F)c3)c2)C[C@@H]1O.
What is the InChIKey of [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[3-(3-fluorophenyl)phenyl]methanone?
The InChIKey is NDRWGOOHTCRXEY-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H20FNO3/c1-19(24)8-9-21(12-17(19)22)18(23)15-6-2-4-13(10-15)14-5-3-7-16(20)11-14/h2-7,10-11,17,22,24H,8-9,12H2,1H3/t17-,19+/m0/s1.
What are the key properties of [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[3-(3-fluorophenyl)phenyl]methanone?
[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[3-(3-fluorophenyl)phenyl]methanone has a molecular weight of 329.37 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[3-(3-fluorophenyl)phenyl]methanone is sourced from PubChem (CID 72936375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).