1-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1H-pyrazol-5-yl)ethanone

C17H27N3O3 — CID 154563682

IUPAC1-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1H-pyrazol-5-yl)ethanone
SMILESCC(C)[C@H]1C[C@@H](O)CC2(CCN(C(=O)Cc3ccn[nH]3)CC2)O1
InChIInChI=1S/C17H27N3O3/c1-12(2)15-10-14(21)11-17(23-15)4-7-20(8-5-17)16(22)9-13-3-6-18-19-13/h3,6,12,14-15,21H,4-5,7-11H2,1-2H3,(H,18,19)/t14-,15-/m1/s1
InChIKeyFQJSBYDYXKGSRD-HUUCEWRRSA-N
MW321.42 g/mol
LogP1.51
Rot. Bonds3

About 1-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1H-pyrazol-5-yl)ethanone

1-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1H-pyrazol-5-yl)ethanone (PubChem CID 154563682) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1H-pyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1H-pyrazol-5-yl)ethanone
PubChem CID154563682
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name1-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1H-pyrazol-5-yl)ethanone
SMILESCC(C)[C@H]1C[C@@H](O)CC2(CCN(C(=O)Cc3ccn[nH]3)CC2)O1
InChIInChI=1S/C17H27N3O3/c1-12(2)15-10-14(21)11-17(23-15)4-7-20(8-5-17)16(22)9-13-3-6-18-19-13/h3,6,12,14-15,21H,4-5,7-11H2,1-2H3,(H,18,19)/t14-,15-/m1/s1
InChIKeyFQJSBYDYXKGSRD-HUUCEWRRSA-N
XLogP1.51
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1H-pyrazol-5-yl)ethanone?
The IUPAC name of 1-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1H-pyrazol-5-yl)ethanone (CID 154563682) is 1-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1H-pyrazol-5-yl)ethanone.
What is the SMILES notation for 1-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1H-pyrazol-5-yl)ethanone?
The canonical SMILES for 1-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1H-pyrazol-5-yl)ethanone is CC(C)[C@H]1C[C@@H](O)CC2(CCN(C(=O)Cc3ccn[nH]3)CC2)O1.
What is the InChIKey of 1-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1H-pyrazol-5-yl)ethanone?
The InChIKey is FQJSBYDYXKGSRD-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-12(2)15-10-14(21)11-17(23-15)4-7-20(8-5-17)16(22)9-13-3-6-18-19-13/h3,6,12,14-15,21H,4-5,7-11H2,1-2H3,(H,18,19)/t14-,15-/m1/s1.
What are the key properties of 1-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1H-pyrazol-5-yl)ethanone?
1-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1H-pyrazol-5-yl)ethanone has a molecular weight of 321.42 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-4-hydroxy-2-propan-2-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1H-pyrazol-5-yl)ethanone is sourced from PubChem (CID 154563682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).