(5-methyl-1,2-oxazol-3-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate

C19H22N2O7S — CID 28600761

IUPAC(5-methyl-1,2-oxazol-3-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
SMILESCc1cc(COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)no1
InChIInChI=1S/C19H22N2O7S/c1-13-10-15(20-28-13)12-27-19(22)14-4-6-21(7-5-14)29(23,24)16-2-3-17-18(11-16)26-9-8-25-17/h2-3,10-11,14H,4-9,12H2,1H3
InChIKeyHKHDGSCHPKZUFI-UHFFFAOYSA-N
MW422.46 g/mol
LogP1.90
Rot. Bonds5

About (5-methyl-1,2-oxazol-3-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate

(5-methyl-1,2-oxazol-3-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate (PubChem CID 28600761) has the molecular formula C19H22N2O7S and a molecular weight of 422.46 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
PubChem CID28600761
Molecular FormulaC19H22N2O7S
Molecular Weight422.46 g/mol
Exact Mass422.11
IUPAC Name(5-methyl-1,2-oxazol-3-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
SMILESCc1cc(COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)no1
InChIInChI=1S/C19H22N2O7S/c1-13-10-15(20-28-13)12-27-19(22)14-4-6-21(7-5-14)29(23,24)16-2-3-17-18(11-16)26-9-8-25-17/h2-3,10-11,14H,4-9,12H2,1H3
InChIKeyHKHDGSCHPKZUFI-UHFFFAOYSA-N
XLogP1.90
TPSA108.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
(5-methyl-1,2-oxazol-3-yl)methyl 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
CID 27543624
1,3-benzothiazol-2-ylmethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 35129701
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 29352395
3-(4-fluorophenoxy)propyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 31431773
(3-methylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 18272301
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 24979061
2-methylbut-3-yn-2-yl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 47087452
(5-methyl-1,2-oxazol-3-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 8937003
[(3R)-2-oxooxolan-3-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 9115979
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 43028707
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 26500531

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate (CID 28600761) is (5-methyl-1,2-oxazol-3-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate is Cc1cc(COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)no1.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The InChIKey is HKHDGSCHPKZUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7S/c1-13-10-15(20-28-13)12-27-19(22)14-4-6-21(7-5-14)29(23,24)16-2-3-17-18(11-16)26-9-8-25-17/h2-3,10-11,14H,4-9,12H2,1H3.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
(5-methyl-1,2-oxazol-3-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 28600761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).