butyl (2S,4R)-2-propan-2-yl-1,3-thiazolidin-3-ium-4-carboxylate

C11H22NO2S+ — CID 7349840

IUPACbutyl (2S,4R)-2-propan-2-yl-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCCCCOC(=O)[C@@H]1CS[C@@H](C(C)C)[NH2+]1
InChIInChI=1S/C11H21NO2S/c1-4-5-6-14-11(13)9-7-15-10(12-9)8(2)3/h8-10,12H,4-7H2,1-3H3/p+1/t9-,10-/m0/s1
InChIKeyMWEQVMYTSFKMNG-UWVGGRQHSA-O
MW232.37 g/mol
LogP0.99
Rot. Bonds5

About butyl (2S,4R)-2-propan-2-yl-1,3-thiazolidin-3-ium-4-carboxylate

butyl (2S,4R)-2-propan-2-yl-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 7349840) has the molecular formula C11H22NO2S+ and a molecular weight of 232.37 g/mol. Its IUPAC name is butyl (2S,4R)-2-propan-2-yl-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4R)-2-propan-2-yl-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID7349840
Molecular FormulaC11H22NO2S+
Molecular Weight232.37 g/mol
Exact Mass232.14
IUPAC Namebutyl (2S,4R)-2-propan-2-yl-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCCCCOC(=O)[C@@H]1CS[C@@H](C(C)C)[NH2+]1
InChIInChI=1S/C11H21NO2S/c1-4-5-6-14-11(13)9-7-15-10(12-9)8(2)3/h8-10,12H,4-7H2,1-3H3/p+1/t9-,10-/m0/s1
InChIKeyMWEQVMYTSFKMNG-UWVGGRQHSA-O
XLogP0.99
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl (2S,4R)-2-propan-2-yl-1,3-thiazolidin-3-ium-4-carboxylate with MolForge

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Related Compounds

butyl 1,3-oxathiolane-2-carboxylate
CID 23338930
butyl (2S,6R)-6-methylpiperidin-1-ium-2-carboxylate
CID 7047097
butyl 1,3-dithiane-2-carboxylate
CID 88883458
butyl 3,3-difluorocyclobutane-1-carboxylate
CID 59382823
butyl 3-butanoyl-2-propyl-1,3-thiazolidine-4-carboxylate
CID 42748996
butyl 3-hydroxy-2-methylpropanoate
CID 14114440
dibutyl 5,6-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141232437
1-O-butyl 2-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983579
butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
butyl (2S,4S)-3-(4-methoxybenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7417425
butyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
CID 42745503
butyl 2-methylpropanoate;2-methylpropane
CID 157176975

Frequently Asked Questions

What is the IUPAC name of butyl (2S,4R)-2-propan-2-yl-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of butyl (2S,4R)-2-propan-2-yl-1,3-thiazolidin-3-ium-4-carboxylate (CID 7349840) is butyl (2S,4R)-2-propan-2-yl-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for butyl (2S,4R)-2-propan-2-yl-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for butyl (2S,4R)-2-propan-2-yl-1,3-thiazolidin-3-ium-4-carboxylate is CCCCOC(=O)[C@@H]1CS[C@@H](C(C)C)[NH2+]1.
What is the InChIKey of butyl (2S,4R)-2-propan-2-yl-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is MWEQVMYTSFKMNG-UWVGGRQHSA-O. The full InChI is InChI=1S/C11H21NO2S/c1-4-5-6-14-11(13)9-7-15-10(12-9)8(2)3/h8-10,12H,4-7H2,1-3H3/p+1/t9-,10-/m0/s1.
What are the key properties of butyl (2S,4R)-2-propan-2-yl-1,3-thiazolidin-3-ium-4-carboxylate?
butyl (2S,4R)-2-propan-2-yl-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 232.37 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4R)-2-propan-2-yl-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 7349840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).