1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylsulfonylpropan-1-one

C14H23NO3S — CID 95627824

IUPAC1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCC[C@]2(CC=CCC2)C1
InChIInChI=1S/C14H23NO3S/c1-19(17,18)11-6-13(16)15-10-5-9-14(12-15)7-3-2-4-8-14/h2-3H,4-12H2,1H3/t14-/m1/s1
InChIKeyGPTQWABSTDTEHZ-CQSZACIVSA-N
MW285.41 g/mol
LogP1.77
Rot. Bonds3

About 1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylsulfonylpropan-1-one

1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylsulfonylpropan-1-one (PubChem CID 95627824) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylsulfonylpropan-1-one
PubChem CID95627824
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCC[C@]2(CC=CCC2)C1
InChIInChI=1S/C14H23NO3S/c1-19(17,18)11-6-13(16)15-10-5-9-14(12-15)7-3-2-4-8-14/h2-3H,4-12H2,1H3/t14-/m1/s1
InChIKeyGPTQWABSTDTEHZ-CQSZACIVSA-N
XLogP1.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-methylsulfonyl-1-(9-pyrimidin-5-yl-2,9-diazaspiro[5.5]undecan-2-yl)propan-1-one
CID 131696704
1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one
CID 107406453
1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 99808110
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
CID 103726798
(2S)-2-amino-1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylbutan-1-one
CID 99852473
1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 102557219
(2R)-1-[(6S)-2-azaspiro[5.5]undec-9-en-2-yl]-2-cyclopentyloxybutan-1-one
CID 99808068
1-(5-azaspiro[2.5]octan-5-yl)butan-1-one
CID 130890888
N-[(3-methyloxetan-3-yl)methyl]-2-azaspiro[5.5]undec-9-ene-2-carboxamide
CID 127322580
1-(2-azaspiro[5.5]undec-9-en-2-yl)-2-(3-methylbutoxy)propan-1-one
CID 102557218
2-azaspiro[5.5]undec-9-en-2-yl(1,3-thiazolidin-3-yl)methanone
CID 13141786
1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710680

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylsulfonylpropan-1-one (CID 95627824) is 1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=O)N1CCC[C@]2(CC=CCC2)C1.
What is the InChIKey of 1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is GPTQWABSTDTEHZ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-19(17,18)11-6-13(16)15-10-5-9-14(12-15)7-3-2-4-8-14/h2-3H,4-12H2,1H3/t14-/m1/s1.
What are the key properties of 1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylsulfonylpropan-1-one?
1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 285.41 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 95627824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).