(4S)-spiro[1,3-thiazolidine-2,3'-1-azabicyclo[2.2.2]octane]-4-carboxylic acid

C10H16N2O2S — CID 107773845

IUPAC(4S)-spiro[1,3-thiazolidine-2,3'-1-azabicyclo[2.2.2]octane]-4-carboxylic acid
SMILESO=C(O)[C@H]1CSC2(CN3CCC2CC3)N1
InChIInChI=1S/C10H16N2O2S/c13-9(14)8-5-15-10(11-8)6-12-3-1-7(10)2-4-12/h7-8,11H,1-6H2,(H,13,14)/t8-,10?/m1/s1
InChIKeyJBZVKJYVXXKVAJ-HNHGDDPOSA-N
MW228.32 g/mol
LogP0.20
Rot. Bonds1

About (4S)-spiro[1,3-thiazolidine-2,3'-1-azabicyclo[2.2.2]octane]-4-carboxylic acid

(4S)-spiro[1,3-thiazolidine-2,3'-1-azabicyclo[2.2.2]octane]-4-carboxylic acid (PubChem CID 107773845) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is (4S)-spiro[1,3-thiazolidine-2,3'-1-azabicyclo[2.2.2]octane]-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-spiro[1,3-thiazolidine-2,3'-1-azabicyclo[2.2.2]octane]-4-carboxylic acid
PubChem CID107773845
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name(4S)-spiro[1,3-thiazolidine-2,3'-1-azabicyclo[2.2.2]octane]-4-carboxylic acid
SMILESO=C(O)[C@H]1CSC2(CN3CCC2CC3)N1
InChIInChI=1S/C10H16N2O2S/c13-9(14)8-5-15-10(11-8)6-12-3-1-7(10)2-4-12/h7-8,11H,1-6H2,(H,13,14)/t8-,10?/m1/s1
InChIKeyJBZVKJYVXXKVAJ-HNHGDDPOSA-N
XLogP0.20
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

spiro[1,3-thiazinane-2,4'-1-azabicyclo[3.2.1]octane]-4-carboxylic acid
CID 105365523
(3S)-6-propan-2-yl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 107774003
2-cyclopentyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 80500639
(4S)-2-cyclopropyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 107773917
(2S,4S)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid
CID 10236061
(3S,6S)-diazinane-3,6-dicarboxylic acid
CID 131115204
3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 20568205
(4S)-2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 107773892
(3R)-6-ethyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 104931208
(3S)-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 107773898
(3S)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid;hydrochloride
CID 52997275
(2R,5S)-5-methylspiro[1,3-thiazolidine-2,3'-1-azabicyclo[2.2.2]octane]-4-one
CID 767011

Frequently Asked Questions

What is the IUPAC name of (4S)-spiro[1,3-thiazolidine-2,3'-1-azabicyclo[2.2.2]octane]-4-carboxylic acid?
The IUPAC name of (4S)-spiro[1,3-thiazolidine-2,3'-1-azabicyclo[2.2.2]octane]-4-carboxylic acid (CID 107773845) is (4S)-spiro[1,3-thiazolidine-2,3'-1-azabicyclo[2.2.2]octane]-4-carboxylic acid.
What is the SMILES notation for (4S)-spiro[1,3-thiazolidine-2,3'-1-azabicyclo[2.2.2]octane]-4-carboxylic acid?
The canonical SMILES for (4S)-spiro[1,3-thiazolidine-2,3'-1-azabicyclo[2.2.2]octane]-4-carboxylic acid is O=C(O)[C@H]1CSC2(CN3CCC2CC3)N1.
What is the InChIKey of (4S)-spiro[1,3-thiazolidine-2,3'-1-azabicyclo[2.2.2]octane]-4-carboxylic acid?
The InChIKey is JBZVKJYVXXKVAJ-HNHGDDPOSA-N. The full InChI is InChI=1S/C10H16N2O2S/c13-9(14)8-5-15-10(11-8)6-12-3-1-7(10)2-4-12/h7-8,11H,1-6H2,(H,13,14)/t8-,10?/m1/s1.
What are the key properties of (4S)-spiro[1,3-thiazolidine-2,3'-1-azabicyclo[2.2.2]octane]-4-carboxylic acid?
(4S)-spiro[1,3-thiazolidine-2,3'-1-azabicyclo[2.2.2]octane]-4-carboxylic acid has a molecular weight of 228.32 g/mol, XLogP of 0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-spiro[1,3-thiazolidine-2,3'-1-azabicyclo[2.2.2]octane]-4-carboxylic acid is sourced from PubChem (CID 107773845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).