[(3R)-2-oxooxolan-3-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate

C18H21NO8S — CID 9115979

IUPAC[(3R)-2-oxooxolan-3-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
SMILESO=C(O[C@@H]1CCOC1=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C18H21NO8S/c20-17(27-15-5-8-26-18(15)21)12-3-6-19(7-4-12)28(22,23)13-1-2-14-16(11-13)25-10-9-24-14/h1-2,11-12,15H,3-10H2/t15-/m1/s1
InChIKeyPMFRYSLWAOCGMB-OAHLLOKOSA-N
MW411.43 g/mol
LogP0.72
Rot. Bonds4

About [(3R)-2-oxooxolan-3-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate

[(3R)-2-oxooxolan-3-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate (PubChem CID 9115979) has the molecular formula C18H21NO8S and a molecular weight of 411.43 g/mol. Its IUPAC name is [(3R)-2-oxooxolan-3-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(3R)-2-oxooxolan-3-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
PubChem CID9115979
Molecular FormulaC18H21NO8S
Molecular Weight411.43 g/mol
Exact Mass411.10
IUPAC Name[(3R)-2-oxooxolan-3-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
SMILESO=C(O[C@@H]1CCOC1=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C18H21NO8S/c20-17(27-15-5-8-26-18(15)21)12-3-6-19(7-4-12)28(22,23)13-1-2-14-16(11-13)25-10-9-24-14/h1-2,11-12,15H,3-10H2/t15-/m1/s1
InChIKeyPMFRYSLWAOCGMB-OAHLLOKOSA-N
XLogP0.72
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3R)-2-oxooxolan-3-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate with MolForge

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Related Compounds

[(3S)-2-oxooxolan-3-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate
CID 7891737
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
(2-oxooxolan-3-yl) 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 24979855
[(3S)-2-oxooxolan-3-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
CID 7229435
2-methylbut-3-yn-2-yl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 47087452
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 26500531
(3-methylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 18272301
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylacetamide
CID 48737542
3-(4-fluorophenoxy)propyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 31431773
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 1429043
(5-methyl-1,2-oxazol-3-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 28600761

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-oxooxolan-3-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of [(3R)-2-oxooxolan-3-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate (CID 9115979) is [(3R)-2-oxooxolan-3-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for [(3R)-2-oxooxolan-3-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for [(3R)-2-oxooxolan-3-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate is O=C(O[C@@H]1CCOC1=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of [(3R)-2-oxooxolan-3-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The InChIKey is PMFRYSLWAOCGMB-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21NO8S/c20-17(27-15-5-8-26-18(15)21)12-3-6-19(7-4-12)28(22,23)13-1-2-14-16(11-13)25-10-9-24-14/h1-2,11-12,15H,3-10H2/t15-/m1/s1.
What are the key properties of [(3R)-2-oxooxolan-3-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
[(3R)-2-oxooxolan-3-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate has a molecular weight of 411.43 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-oxooxolan-3-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 9115979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).