3-methylsulfonyl-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one

C13H23NO4S — CID 131900495

IUPAC3-methylsulfonyl-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCC2(CCOCC2)CC1
InChIInChI=1S/C13H23NO4S/c1-19(16,17)11-2-12(15)14-7-3-13(4-8-14)5-9-18-10-6-13/h2-11H2,1H3
InChIKeyRERLSEHMDWOKIS-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.84
Rot. Bonds3

About 3-methylsulfonyl-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one

3-methylsulfonyl-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one (PubChem CID 131900495) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one.

Molecular Properties

Compound Name3-methylsulfonyl-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
PubChem CID131900495
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name3-methylsulfonyl-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCC2(CCOCC2)CC1
InChIInChI=1S/C13H23NO4S/c1-19(16,17)11-2-12(15)14-7-3-13(4-8-14)5-9-18-10-6-13/h2-11H2,1H3
InChIKeyRERLSEHMDWOKIS-UHFFFAOYSA-N
XLogP0.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one
CID 107406453
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
CID 103726798
3-methylsulfonyl-1-piperazin-1-ylpropan-1-one
CID 61003211
4-(dipropylamino)-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)butan-1-one
CID 126804088
1-(3-methylsulfonylpropanoyl)piperidin-4-one
CID 164545442
1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-3-methylsulfonylpropan-1-one
CID 138382170
2-butoxy-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 56872565
6-(8-oxa-2-azaspiro[4.5]decan-2-yl)-6-oxohexanoic acid
CID 114279188
1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
CID 70743384
1-(3-methylsulfonylpropanoyl)-4-phenylpiperidine-4-carbonitrile
CID 131905041
1-[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one
CID 131687281
1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710680

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one?
The IUPAC name of 3-methylsulfonyl-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one (CID 131900495) is 3-methylsulfonyl-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one.
What is the SMILES notation for 3-methylsulfonyl-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one?
The canonical SMILES for 3-methylsulfonyl-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one is CS(=O)(=O)CCC(=O)N1CCC2(CCOCC2)CC1.
What is the InChIKey of 3-methylsulfonyl-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one?
The InChIKey is RERLSEHMDWOKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-19(16,17)11-2-12(15)14-7-3-13(4-8-14)5-9-18-10-6-13/h2-11H2,1H3.
What are the key properties of 3-methylsulfonyl-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one?
3-methylsulfonyl-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one has a molecular weight of 289.40 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one is sourced from PubChem (CID 131900495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).