1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone

C17H27N3O3 — CID 124963134

IUPAC1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1CC(=O)N1CCC2(CC1)OCCC[C@H]2O
InChIInChI=1S/C17H27N3O3/c1-12-14(13(2)19(3)18-12)11-16(22)20-8-6-17(7-9-20)15(21)5-4-10-23-17/h15,21H,4-11H2,1-3H3/t15-/m1/s1
InChIKeyHOABQNSYEODAKW-OAHLLOKOSA-N
MW321.42 g/mol
LogP1.11
Rot. Bonds2

About 1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone

1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (PubChem CID 124963134) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
PubChem CID124963134
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1CC(=O)N1CCC2(CC1)OCCC[C@H]2O
InChIInChI=1S/C17H27N3O3/c1-12-14(13(2)19(3)18-12)11-16(22)20-8-6-17(7-9-20)15(21)5-4-10-23-17/h15,21H,4-11H2,1-3H3/t15-/m1/s1
InChIKeyHOABQNSYEODAKW-OAHLLOKOSA-N
XLogP1.11
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-piperidin-1-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 60705889
1-pyrrolidin-1-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 60705236
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 36515196
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 97210246
(5S,6S)-9-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-6-ol
CID 110156271
2-cyclopropyl-1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 110159211
2-(4-fluoro-2-methylphenyl)-1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 124998798
2-[1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperidin-4-yl]acetic acid
CID 79612727
1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 125024152
1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 125024153
2-(2-chloro-6-fluorophenyl)-1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 72884255
2-(2-chloro-6-fluorophenyl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 97197491

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone (CID 124963134) is 1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is Cc1nn(C)c(C)c1CC(=O)N1CCC2(CC1)OCCC[C@H]2O.
What is the InChIKey of 1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The InChIKey is HOABQNSYEODAKW-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-12-14(13(2)19(3)18-12)11-16(22)20-8-6-17(7-9-20)15(21)5-4-10-23-17/h15,21H,4-11H2,1-3H3/t15-/m1/s1.
What are the key properties of 1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone?
1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone has a molecular weight of 321.42 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 124963134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).