(3S,4R)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol

C13H23N3O3 — CID 56904851

IUPAC(3S,4R)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
SMILESCC(C)(C)c1nc(CN2CC[C@H](CO)[C@H](O)C2)no1
InChIInChI=1S/C13H23N3O3/c1-13(2,3)12-14-11(15-19-12)7-16-5-4-9(8-17)10(18)6-16/h9-10,17-18H,4-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyKICNYSCFRYEOQT-NXEZZACHSA-N
MW269.34 g/mol
LogP0.54
Rot. Bonds3

About (3S,4R)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol

(3S,4R)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol (PubChem CID 56904851) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is (3S,4R)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
PubChem CID56904851
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name(3S,4R)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
SMILESCC(C)(C)c1nc(CN2CC[C@H](CO)[C@H](O)C2)no1
InChIInChI=1S/C13H23N3O3/c1-13(2,3)12-14-11(15-19-12)7-16-5-4-9(8-17)10(18)6-16/h9-10,17-18H,4-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyKICNYSCFRYEOQT-NXEZZACHSA-N
XLogP0.54
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of (3S,4R)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol (CID 56904851) is (3S,4R)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol is CC(C)(C)c1nc(CN2CC[C@H](CO)[C@H](O)C2)no1.
What is the InChIKey of (3S,4R)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol?
The InChIKey is KICNYSCFRYEOQT-NXEZZACHSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-13(2,3)12-14-11(15-19-12)7-16-5-4-9(8-17)10(18)6-16/h9-10,17-18H,4-8H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of (3S,4R)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol?
(3S,4R)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol has a molecular weight of 269.34 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 56904851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).