2-methylsulfonyl-1-[(3R)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone

C16H22N2O5S — CID 97418966

IUPAC2-methylsulfonyl-1-[(3R)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
SMILESCS(=O)(=O)CC(=O)N1CCC2(CC1)C[C@@H](Oc1cccnc1)CO2
InChIInChI=1S/C16H22N2O5S/c1-24(20,21)12-15(19)18-7-4-16(5-8-18)9-14(11-22-16)23-13-3-2-6-17-10-13/h2-3,6,10,14H,4-5,7-9,11-12H2,1H3/t14-/m1/s1
InChIKeyQVUXZCFWVSNLBF-CQSZACIVSA-N
MW354.43 g/mol
LogP0.66
Rot. Bonds4

About 2-methylsulfonyl-1-[(3R)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone

2-methylsulfonyl-1-[(3R)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone (PubChem CID 97418966) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-methylsulfonyl-1-[(3R)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone.

Molecular Properties

Compound Name2-methylsulfonyl-1-[(3R)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
PubChem CID97418966
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name2-methylsulfonyl-1-[(3R)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
SMILESCS(=O)(=O)CC(=O)N1CCC2(CC1)C[C@@H](Oc1cccnc1)CO2
InChIInChI=1S/C16H22N2O5S/c1-24(20,21)12-15(19)18-7-4-16(5-8-18)9-14(11-22-16)23-13-3-2-6-17-10-13/h2-3,6,10,14H,4-5,7-9,11-12H2,1H3/t14-/m1/s1
InChIKeyQVUXZCFWVSNLBF-CQSZACIVSA-N
XLogP0.66
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone
CID 97488429
(2-methylcyclopropyl)-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 134071245
2-(dimethylamino)-1-[(3R,5R)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
CID 97394424
2-(dimethylamino)-1-[(3R,5S)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
CID 97394423
2-(cyclohexen-1-yl)-1-[(3S)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97418968
8-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane
CID 118745503
(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)-(1H-pyrrol-2-yl)methanone
CID 118741128
(1-methylpyrrol-2-yl)-[(3R)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97395044
1-[(3R)-3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-methylsulfonylethanone
CID 97423008
pyridin-2-yl-[(3R)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97395040
(3S,5R)-7-cyclopropylsulfonyl-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 124520551
N,N-dimethyl-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane-8-sulfonamide;2,2,2-trifluoroacetic acid
CID 155852804

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-[(3R)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone?
The IUPAC name of 2-methylsulfonyl-1-[(3R)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone (CID 97418966) is 2-methylsulfonyl-1-[(3R)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone.
What is the SMILES notation for 2-methylsulfonyl-1-[(3R)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone?
The canonical SMILES for 2-methylsulfonyl-1-[(3R)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone is CS(=O)(=O)CC(=O)N1CCC2(CC1)C[C@@H](Oc1cccnc1)CO2.
What is the InChIKey of 2-methylsulfonyl-1-[(3R)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone?
The InChIKey is QVUXZCFWVSNLBF-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-24(20,21)12-15(19)18-7-4-16(5-8-18)9-14(11-22-16)23-13-3-2-6-17-10-13/h2-3,6,10,14H,4-5,7-9,11-12H2,1H3/t14-/m1/s1.
What are the key properties of 2-methylsulfonyl-1-[(3R)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone?
2-methylsulfonyl-1-[(3R)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone has a molecular weight of 354.43 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-[(3R)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]ethanone is sourced from PubChem (CID 97418966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).