2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid

C8H13NO5S — CID 66391152

IUPAC2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C8H13NO5S/c10-8(11)5-15(12,13)9-3-6-1-2-7(4-9)14-6/h6-7H,1-5H2,(H,10,11)
InChIKeyCAUPTYMCDRRGOR-UHFFFAOYSA-N
MW235.26 g/mol
LogP-0.74
Rot. Bonds3

About 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid

2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid (PubChem CID 66391152) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid.

Molecular Properties

Compound Name2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid
PubChem CID66391152
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C8H13NO5S/c10-8(11)5-15(12,13)9-3-6-1-2-7(4-9)14-6/h6-7H,1-5H2,(H,10,11)
InChIKeyCAUPTYMCDRRGOR-UHFFFAOYSA-N
XLogP-0.74
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid?
The IUPAC name of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid (CID 66391152) is 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid.
What is the SMILES notation for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid?
The canonical SMILES for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid is O=C(O)CS(=O)(=O)N1CC2CCC(C1)O2.
What is the InChIKey of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid?
The InChIKey is CAUPTYMCDRRGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5S/c10-8(11)5-15(12,13)9-3-6-1-2-7(4-9)14-6/h6-7H,1-5H2,(H,10,11).
What are the key properties of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid?
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid has a molecular weight of 235.26 g/mol, XLogP of -0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid is sourced from PubChem (CID 66391152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).