2-(1,1-dioxothian-4-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethanone

C14H25NO4S — CID 156607337

IUPAC2-(1,1-dioxothian-4-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethanone
SMILESCC1(C)CN(C(=O)CC2CCS(=O)(=O)CC2)CC1(C)O
InChIInChI=1S/C14H25NO4S/c1-13(2)9-15(10-14(13,3)17)12(16)8-11-4-6-20(18,19)7-5-11/h11,17H,4-10H2,1-3H3
InChIKeySJFQANFMHNXEFJ-UHFFFAOYSA-N
MW303.42 g/mol
LogP0.82
Rot. Bonds2

About 2-(1,1-dioxothian-4-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethanone

2-(1,1-dioxothian-4-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethanone (PubChem CID 156607337) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethanone
PubChem CID156607337
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Name2-(1,1-dioxothian-4-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethanone
SMILESCC1(C)CN(C(=O)CC2CCS(=O)(=O)CC2)CC1(C)O
InChIInChI=1S/C14H25NO4S/c1-13(2)9-15(10-14(13,3)17)12(16)8-11-4-6-20(18,19)7-5-11/h11,17H,4-10H2,1-3H3
InChIKeySJFQANFMHNXEFJ-UHFFFAOYSA-N
XLogP0.82
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 133134616
2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone
CID 110848611
2-cyclohexyl-1-(3,3-dimethylazetidin-1-yl)ethanone
CID 170787386
2-(1,1-dioxothiolan-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 63250693
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)ethanone
CID 79403357
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(1-methylpiperidin-4-yl)ethanone
CID 115276675
1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-(triazol-2-yl)ethanone
CID 156603509
1-[(1,1-dioxothian-4-yl)methyl]cyclopropan-1-ol
CID 84778007
1-(4-acetyl-4-methylpiperidin-1-yl)-2-(1-methylpiperidin-4-yl)ethanone
CID 168882694
2-cyclobutyl-1-(4-methylpiperazin-1-yl)ethanone
CID 103706244
2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 51943549
3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid
CID 62217837

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(1,1-dioxothian-4-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethanone (CID 156607337) is 2-(1,1-dioxothian-4-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethanone is CC1(C)CN(C(=O)CC2CCS(=O)(=O)CC2)CC1(C)O.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethanone?
The InChIKey is SJFQANFMHNXEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-13(2)9-15(10-14(13,3)17)12(16)8-11-4-6-20(18,19)7-5-11/h11,17H,4-10H2,1-3H3.
What are the key properties of 2-(1,1-dioxothian-4-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethanone?
2-(1,1-dioxothian-4-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethanone has a molecular weight of 303.42 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 156607337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).