1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-3-methylsulfonylpropan-1-one

C13H24N2O4S — CID 138382170

IUPAC1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-3-methylsulfonylpropan-1-one
SMILESCN1CCC2(CC1)CN(C(=O)CCS(C)(=O)=O)CCO2
InChIInChI=1S/C13H24N2O4S/c1-14-6-4-13(5-7-14)11-15(8-9-19-13)12(16)3-10-20(2,17)18/h3-11H2,1-2H3
InChIKeyWRZSGQPJKTWVNV-UHFFFAOYSA-N
MW304.41 g/mol
LogP-0.26
Rot. Bonds3

About 1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-3-methylsulfonylpropan-1-one

1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-3-methylsulfonylpropan-1-one (PubChem CID 138382170) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-3-methylsulfonylpropan-1-one
PubChem CID138382170
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-3-methylsulfonylpropan-1-one
SMILESCN1CCC2(CC1)CN(C(=O)CCS(C)(=O)=O)CCO2
InChIInChI=1S/C13H24N2O4S/c1-14-6-4-13(5-7-14)11-15(8-9-19-13)12(16)3-10-20(2,17)18/h3-11H2,1-2H3
InChIKeyWRZSGQPJKTWVNV-UHFFFAOYSA-N
XLogP-0.26
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 138380259
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
CID 103726798
1-[4-(furan-3-ylmethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]-3-methylsulfonylpropan-1-one
CID 155876612
3-methylsulfonyl-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
CID 131900495
3-methylsulfonyl-1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one
CID 131690057
1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 138382516
3-methylsulfonyl-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-1-one
CID 131910724
1-(3-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710680
1-(3-methylsulfonylpropanoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63146034
3-methylsulfonyl-1-piperazin-1-ylpropan-1-one
CID 61003211
formic acid;(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-4-ylmethanone
CID 154919240
1-[(6R)-2-azaspiro[5.5]undec-9-en-2-yl]-3-methylsulfonylpropan-1-one
CID 95627824

Frequently Asked Questions

What is the IUPAC name of 1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-3-methylsulfonylpropan-1-one (CID 138382170) is 1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-3-methylsulfonylpropan-1-one is CN1CCC2(CC1)CN(C(=O)CCS(C)(=O)=O)CCO2.
What is the InChIKey of 1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-3-methylsulfonylpropan-1-one?
The InChIKey is WRZSGQPJKTWVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-14-6-4-13(5-7-14)11-15(8-9-19-13)12(16)3-10-20(2,17)18/h3-11H2,1-2H3.
What are the key properties of 1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-3-methylsulfonylpropan-1-one?
1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-3-methylsulfonylpropan-1-one has a molecular weight of 304.41 g/mol, XLogP of -0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 138382170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).