2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid

C12H19F2NO6S — CID 146557591

IUPAC2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCCN1CCC(CC(=O)OC(C)C(F)(F)S(=O)(=O)O)CC1=O
InChIInChI=1S/C12H19F2NO6S/c1-3-15-5-4-9(6-10(15)16)7-11(17)21-8(2)12(13,14)22(18,19)20/h8-9H,3-7H2,1-2H3,(H,18,19,20)
InChIKeyINPXIYWDSFEZJV-UHFFFAOYSA-N
MW343.35 g/mol
LogP1.05
Rot. Bonds6

About 2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid

2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 146557591) has the molecular formula C12H19F2NO6S and a molecular weight of 343.35 g/mol. Its IUPAC name is 2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID146557591
Molecular FormulaC12H19F2NO6S
Molecular Weight343.35 g/mol
Exact Mass343.09
IUPAC Name2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCCN1CCC(CC(=O)OC(C)C(F)(F)S(=O)(=O)O)CC1=O
InChIInChI=1S/C12H19F2NO6S/c1-3-15-5-4-9(6-10(15)16)7-11(17)21-8(2)12(13,14)22(18,19)20/h8-9H,3-7H2,1-2H3,(H,18,19,20)
InChIKeyINPXIYWDSFEZJV-UHFFFAOYSA-N
XLogP1.05
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1-cyclooctyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 146558255
ethyl 2-[1-(2-cyclohexylethyl)-2-oxopiperidin-4-yl]acetate
CID 143875958
2-[2-(1-adamantyl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 88529207
2-[4-[5-(3-cyclopentylpentan-3-yloxycarbonyl)-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 154992487
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58133236
1,1-difluoro-2-[4-[[2-(3-hydroxypentan-3-yl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
CID 163536689
2-[2,3-bis(3-hydroxypentan-3-yl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 163492546
[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 157134999
2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonic acid
CID 88529206
2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 58364088
1,1,3,3,3-pentafluoro-2-(5-oxopyrrolidine-2-carbonyl)oxypropane-1-sulfonic acid
CID 146605607
2-[4-[[9-(2-cyclopentylpropan-2-yloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 154992659

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 146557591) is 2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid is CCN1CCC(CC(=O)OC(C)C(F)(F)S(=O)(=O)O)CC1=O.
What is the InChIKey of 2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is INPXIYWDSFEZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO6S/c1-3-15-5-4-9(6-10(15)16)7-11(17)21-8(2)12(13,14)22(18,19)20/h8-9H,3-7H2,1-2H3,(H,18,19,20).
What are the key properties of 2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 343.35 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 146557591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).