(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-(hydroxymethyl)-4-propylpiperidin-3-ol

C13H20FN3O2 — CID 134700443

IUPAC(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-(hydroxymethyl)-4-propylpiperidin-3-ol
SMILESCCC[C@]1(CO)CCN(c2ncc(F)cn2)C[C@H]1O
InChIInChI=1S/C13H20FN3O2/c1-2-3-13(9-18)4-5-17(8-11(13)19)12-15-6-10(14)7-16-12/h6-7,11,18-19H,2-5,8-9H2,1H3/t11-,13-/m1/s1
InChIKeyAFZYNETUIOFNJY-DGCLKSJQSA-N
MW269.32 g/mol
LogP0.97
Rot. Bonds4

About (3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-(hydroxymethyl)-4-propylpiperidin-3-ol

(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-(hydroxymethyl)-4-propylpiperidin-3-ol (PubChem CID 134700443) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is (3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-(hydroxymethyl)-4-propylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-(hydroxymethyl)-4-propylpiperidin-3-ol
PubChem CID134700443
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Name(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-(hydroxymethyl)-4-propylpiperidin-3-ol
SMILESCCC[C@]1(CO)CCN(c2ncc(F)cn2)C[C@H]1O
InChIInChI=1S/C13H20FN3O2/c1-2-3-13(9-18)4-5-17(8-11(13)19)12-15-6-10(14)7-16-12/h6-7,11,18-19H,2-5,8-9H2,1H3/t11-,13-/m1/s1
InChIKeyAFZYNETUIOFNJY-DGCLKSJQSA-N
XLogP0.97
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-(hydroxymethyl)-4-propylpiperidin-3-ol?
The IUPAC name of (3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-(hydroxymethyl)-4-propylpiperidin-3-ol (CID 134700443) is (3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-(hydroxymethyl)-4-propylpiperidin-3-ol.
What is the SMILES notation for (3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-(hydroxymethyl)-4-propylpiperidin-3-ol?
The canonical SMILES for (3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-(hydroxymethyl)-4-propylpiperidin-3-ol is CCC[C@]1(CO)CCN(c2ncc(F)cn2)C[C@H]1O.
What is the InChIKey of (3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-(hydroxymethyl)-4-propylpiperidin-3-ol?
The InChIKey is AFZYNETUIOFNJY-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-2-3-13(9-18)4-5-17(8-11(13)19)12-15-6-10(14)7-16-12/h6-7,11,18-19H,2-5,8-9H2,1H3/t11-,13-/m1/s1.
What are the key properties of (3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-(hydroxymethyl)-4-propylpiperidin-3-ol?
(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-(hydroxymethyl)-4-propylpiperidin-3-ol has a molecular weight of 269.32 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-(hydroxymethyl)-4-propylpiperidin-3-ol is sourced from PubChem (CID 134700443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).