(3S,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol

C17H26FNO2 — CID 134701590

IUPAC(3S,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol
SMILESCCC[C@]1(CO)CCN(Cc2cc(F)ccc2C)C[C@H]1O
InChIInChI=1S/C17H26FNO2/c1-3-6-17(12-20)7-8-19(11-16(17)21)10-14-9-15(18)5-4-13(14)2/h4-5,9,16,20-21H,3,6-8,10-12H2,1-2H3/t16-,17-/m1/s1
InChIKeyHYMZTAOYPJTFFG-IAGOWNOFSA-N
MW295.40 g/mol
LogP2.48
Rot. Bonds5

About (3S,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol

(3S,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol (PubChem CID 134701590) has the molecular formula C17H26FNO2 and a molecular weight of 295.40 g/mol. Its IUPAC name is (3S,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol
PubChem CID134701590
Molecular FormulaC17H26FNO2
Molecular Weight295.40 g/mol
Exact Mass295.19
IUPAC Name(3S,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol
SMILESCCC[C@]1(CO)CCN(Cc2cc(F)ccc2C)C[C@H]1O
InChIInChI=1S/C17H26FNO2/c1-3-6-17(12-20)7-8-19(11-16(17)21)10-14-9-15(18)5-4-13(14)2/h4-5,9,16,20-21H,3,6-8,10-12H2,1-2H3/t16-,17-/m1/s1
InChIKeyHYMZTAOYPJTFFG-IAGOWNOFSA-N
XLogP2.48
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol?
The IUPAC name of (3S,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol (CID 134701590) is (3S,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol is CCC[C@]1(CO)CCN(Cc2cc(F)ccc2C)C[C@H]1O.
What is the InChIKey of (3S,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol?
The InChIKey is HYMZTAOYPJTFFG-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H26FNO2/c1-3-6-17(12-20)7-8-19(11-16(17)21)10-14-9-15(18)5-4-13(14)2/h4-5,9,16,20-21H,3,6-8,10-12H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of (3S,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol?
(3S,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol has a molecular weight of 295.40 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(5-fluoro-2-methylphenyl)methyl]-4-(hydroxymethyl)-4-propylpiperidin-3-ol is sourced from PubChem (CID 134701590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).