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

C9H15NO4S — CID 119099216

IUPAC2-(8-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)C1CC2CCC(C1)N2
InChIInChI=1S/C9H15NO4S/c11-9(12)5-15(13,14)8-3-6-1-2-7(4-8)10-6/h6-8,10H,1-5H2,(H,11,12)
InChIKeyNVBMOSBDQFUEAN-UHFFFAOYSA-N
MW233.29 g/mol
LogP-0.23
Rot. Bonds3

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

2-(8-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid (PubChem CID 119099216) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid
PubChem CID119099216
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)C1CC2CCC(C1)N2
InChIInChI=1S/C9H15NO4S/c11-9(12)5-15(13,14)8-3-6-1-2-7(4-8)10-6/h6-8,10H,1-5H2,(H,11,12)
InChIKeyNVBMOSBDQFUEAN-UHFFFAOYSA-N
XLogP-0.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]sulfonyl]acetic acid
CID 129359460
3-ethylsulfonyl-8-azabicyclo[3.2.1]octane;hydrochloride
CID 72716338
2-(oxan-4-ylsulfonyl)acetic acid
CID 62995693
(1S,5R)-3-propan-2-ylsulfonyl-8-azabicyclo[3.2.1]octane
CID 97301302
3-(furan-2-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 134086012
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-cyclopentylsulfonylpropanamide
CID 119458802
31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane
CID 90736283
2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-(cyclopropylmethyl)amino]acetic acid
CID 79607022
2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-methylamino]acetic acid
CID 79607520
2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)acetic acid
CID 79906251
(1S,5R)-8-azabicyclo[3.2.1]octane-3-sulfonamide;(1S,5R)-8-ethyl-8-azabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride
CID 157221928
2-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid
CID 98234394

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid (CID 119099216) is 2-(8-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid is O=C(O)CS(=O)(=O)C1CC2CCC(C1)N2.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid?
The InChIKey is NVBMOSBDQFUEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c11-9(12)5-15(13,14)8-3-6-1-2-7(4-8)10-6/h6-8,10H,1-5H2,(H,11,12).
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid?
2-(8-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid has a molecular weight of 233.29 g/mol, XLogP of -0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-ylsulfonyl)acetic acid is sourced from PubChem (CID 119099216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).