[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-1,2,4-triazol-5-yl)methanone

C13H20N4O3 — CID 133135434

IUPAC[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCCO[C@@H]1C[C@H](O)C12CCN(C(=O)c1ncn[nH]1)CC2
InChIInChI=1S/C13H20N4O3/c1-2-20-10-7-9(18)13(10)3-5-17(6-4-13)12(19)11-14-8-15-16-11/h8-10,18H,2-7H2,1H3,(H,14,15,16)/t9-,10+/m0/s1
InChIKeyPIQBJIQYKJGECA-VHSXEESVSA-N
MW280.33 g/mol
LogP0.20
Rot. Bonds3

About [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-1,2,4-triazol-5-yl)methanone

[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 133135434) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID133135434
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCCO[C@@H]1C[C@H](O)C12CCN(C(=O)c1ncn[nH]1)CC2
InChIInChI=1S/C13H20N4O3/c1-2-20-10-7-9(18)13(10)3-5-17(6-4-13)12(19)11-14-8-15-16-11/h8-10,18H,2-7H2,1H3,(H,14,15,16)/t9-,10+/m0/s1
InChIKeyPIQBJIQYKJGECA-VHSXEESVSA-N
XLogP0.20
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 133135434) is [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-1,2,4-triazol-5-yl)methanone is CCO[C@@H]1C[C@H](O)C12CCN(C(=O)c1ncn[nH]1)CC2.
What is the InChIKey of [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is PIQBJIQYKJGECA-VHSXEESVSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-2-20-10-7-9(18)13(10)3-5-17(6-4-13)12(19)11-14-8-15-16-11/h8-10,18H,2-7H2,1H3,(H,14,15,16)/t9-,10+/m0/s1.
What are the key properties of [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 280.33 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 133135434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).