methyl 3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate

C13H17NO5S2 — CID 71795902

IUPACmethyl 3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1C2CCCC1COC2
InChIInChI=1S/C13H17NO5S2/c1-18-13(15)12-11(5-6-20-12)21(16,17)14-9-3-2-4-10(14)8-19-7-9/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyGSPSCWHKDUPQFJ-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.48
Rot. Bonds3

About methyl 3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate

methyl 3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate (PubChem CID 71795902) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is methyl 3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate
PubChem CID71795902
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Namemethyl 3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1C2CCCC1COC2
InChIInChI=1S/C13H17NO5S2/c1-18-13(15)12-11(5-6-20-12)21(16,17)14-9-3-2-4-10(14)8-19-7-9/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyGSPSCWHKDUPQFJ-UHFFFAOYSA-N
XLogP1.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate (CID 71795902) is methyl 3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1C2CCCC1COC2.
What is the InChIKey of methyl 3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate?
The InChIKey is GSPSCWHKDUPQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-18-13(15)12-11(5-6-20-12)21(16,17)14-9-3-2-4-10(14)8-19-7-9/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of methyl 3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate?
methyl 3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-oxa-9-azabicyclo[3.3.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate is sourced from PubChem (CID 71795902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).