1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-propan-2-yloxypropan-1-one

C13H22N4O3 — CID 128981864

IUPAC1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-propan-2-yloxypropan-1-one
SMILESCC(C)OCCC(=O)N1CCCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C13H22N4O3/c1-10(2)20-7-4-12(18)17-6-3-5-13(19,9-17)11-8-14-16-15-11/h8,10,19H,3-7,9H2,1-2H3,(H,14,15,16)
InChIKeyQZPRZYWIKOLBJK-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.43
Rot. Bonds5

About 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-propan-2-yloxypropan-1-one

1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-propan-2-yloxypropan-1-one (PubChem CID 128981864) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-propan-2-yloxypropan-1-one.

Molecular Properties

Compound Name1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-propan-2-yloxypropan-1-one
PubChem CID128981864
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-propan-2-yloxypropan-1-one
SMILESCC(C)OCCC(=O)N1CCCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C13H22N4O3/c1-10(2)20-7-4-12(18)17-6-3-5-13(19,9-17)11-8-14-16-15-11/h8,10,19H,3-7,9H2,1-2H3,(H,14,15,16)
InChIKeyQZPRZYWIKOLBJK-UHFFFAOYSA-N
XLogP0.43
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-propan-2-yloxypropan-1-one?
The IUPAC name of 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-propan-2-yloxypropan-1-one (CID 128981864) is 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-propan-2-yloxypropan-1-one.
What is the SMILES notation for 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-propan-2-yloxypropan-1-one?
The canonical SMILES for 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-propan-2-yloxypropan-1-one is CC(C)OCCC(=O)N1CCCC(O)(c2cn[nH]n2)C1.
What is the InChIKey of 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-propan-2-yloxypropan-1-one?
The InChIKey is QZPRZYWIKOLBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-10(2)20-7-4-12(18)17-6-3-5-13(19,9-17)11-8-14-16-15-11/h8,10,19H,3-7,9H2,1-2H3,(H,14,15,16).
What are the key properties of 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-propan-2-yloxypropan-1-one?
1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-propan-2-yloxypropan-1-one has a molecular weight of 282.34 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-(2H-triazol-4-yl)piperidin-1-yl]-3-propan-2-yloxypropan-1-one is sourced from PubChem (CID 128981864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).