methyl 3-[[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]thiophene-2-carboxylate

C12H15NO5S2 — CID 98193885

IUPACmethyl 3-[[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1[C@@H]2CC[C@@H]1COC2
InChIInChI=1S/C12H15NO5S2/c1-17-12(14)11-10(4-5-19-11)20(15,16)13-8-2-3-9(13)7-18-6-8/h4-5,8-9H,2-3,6-7H2,1H3/t8-,9-/m1/s1
InChIKeyJVGBIXCBVLTXKA-RKDXNWHRSA-N
MW317.39 g/mol
LogP1.09
Rot. Bonds3

About methyl 3-[[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]thiophene-2-carboxylate

methyl 3-[[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]thiophene-2-carboxylate (PubChem CID 98193885) has the molecular formula C12H15NO5S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl 3-[[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]thiophene-2-carboxylate
PubChem CID98193885
Molecular FormulaC12H15NO5S2
Molecular Weight317.39 g/mol
Exact Mass317.04
IUPAC Namemethyl 3-[[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1[C@@H]2CC[C@@H]1COC2
InChIInChI=1S/C12H15NO5S2/c1-17-12(14)11-10(4-5-19-11)20(15,16)13-8-2-3-9(13)7-18-6-8/h4-5,8-9H,2-3,6-7H2,1H3/t8-,9-/m1/s1
InChIKeyJVGBIXCBVLTXKA-RKDXNWHRSA-N
XLogP1.09
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-[(3R)-3-methylmorpholin-4-yl]sulfonylthiophene-2-carboxylate
CID 94113436
methyl 3-(2,5-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate
CID 47165118
methyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 18147980
methyl 3-[(1-cyclopropylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate
CID 18148661
methyl 3-(4-hydroxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 114680534
methyl 3-[(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]thiophene-2-carboxylate
CID 43598033
methyl 3-(4-cyclopropylidenepiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 121187229
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate
CID 16646038
methyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 43574438
methyl 3-[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 18209328
methyl 3-(4-phenylpiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 39698835
methyl 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]thiophene-2-carboxylate
CID 102681216

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]thiophene-2-carboxylate (CID 98193885) is methyl 3-[[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1[C@@H]2CC[C@@H]1COC2.
What is the InChIKey of methyl 3-[[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]thiophene-2-carboxylate?
The InChIKey is JVGBIXCBVLTXKA-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H15NO5S2/c1-17-12(14)11-10(4-5-19-11)20(15,16)13-8-2-3-9(13)7-18-6-8/h4-5,8-9H,2-3,6-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of methyl 3-[[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]thiophene-2-carboxylate?
methyl 3-[[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]thiophene-2-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]thiophene-2-carboxylate is sourced from PubChem (CID 98193885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).