3-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one

C18H25N3O4S — CID 124973460

IUPAC3-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCS(=O)(=O)N1CCC[C@H]1c1cccc(N2CC3(CCCCC3)OC2=O)n1
InChIInChI=1S/C18H25N3O4S/c1-26(23,24)21-12-6-8-15(21)14-7-5-9-16(19-14)20-13-18(25-17(20)22)10-3-2-4-11-18/h5,7,9,15H,2-4,6,8,10-13H2,1H3/t15-/m0/s1
InChIKeyKKFKWDJDDOPKGP-HNNXBMFYSA-N
MW379.48 g/mol
LogP2.84
Rot. Bonds3

About 3-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one

3-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 124973460) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 3-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID124973460
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name3-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCS(=O)(=O)N1CCC[C@H]1c1cccc(N2CC3(CCCCC3)OC2=O)n1
InChIInChI=1S/C18H25N3O4S/c1-26(23,24)21-12-6-8-15(21)14-7-5-9-16(19-14)20-13-18(25-17(20)22)10-3-2-4-11-18/h5,7,9,15H,2-4,6,8,10-13H2,1H3/t15-/m0/s1
InChIKeyKKFKWDJDDOPKGP-HNNXBMFYSA-N
XLogP2.84
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(1-methylsulfonylpyrrolidin-2-yl)pyrazin-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 110098976
3-[6-[(3S)-1-methylpiperidin-3-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 124954084
4,4-dimethyl-3-[6-(1-methylsulfonylpyrrolidin-2-yl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 110099097
2-imidazol-1-yl-6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]pyridine
CID 95838660
3-[6-methyl-2-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 110099221
3-[6-(1-acetylpiperidin-3-yl)-2-pyridinyl]-1,8-dioxa-3-azaspiro[4.5]decan-2-one
CID 110099118
3-[4-[(2S)-1-acetylpyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 124962635
3-[6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]benzoic acid
CID 124969408
2-(5-methyl-1H-pyrazol-3-yl)-6-[(2R)-1-methylsulfonylpyrrolidin-2-yl]pyridine
CID 125001106
2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]-6-(1H-pyrazol-5-yl)pyridine
CID 124993531
3-[4-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 124976310
2-(3-methylimidazol-4-yl)-6-(1-methylsulfonylpyrrolidin-2-yl)pyridine
CID 110131868

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one (CID 124973460) is 3-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one is CS(=O)(=O)N1CCC[C@H]1c1cccc(N2CC3(CCCCC3)OC2=O)n1.
What is the InChIKey of 3-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is KKFKWDJDDOPKGP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-26(23,24)21-12-6-8-15(21)14-7-5-9-16(19-14)20-13-18(25-17(20)22)10-3-2-4-11-18/h5,7,9,15H,2-4,6,8,10-13H2,1H3/t15-/m0/s1.
What are the key properties of 3-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
3-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 379.48 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 124973460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).