tert-butyl (2S)-2-acetyl-1,3-thiazolidine-3-carboxylate

C10H17NO3S — CID 118137125

IUPACtert-butyl (2S)-2-acetyl-1,3-thiazolidine-3-carboxylate
SMILESCC(=O)[C@@H]1SCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO3S/c1-7(12)8-11(5-6-15-8)9(13)14-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyJHXOUBMJHIRXNK-QMMMGPOBSA-N
MW231.32 g/mol
LogP1.89
Rot. Bonds1

About tert-butyl (2S)-2-acetyl-1,3-thiazolidine-3-carboxylate

tert-butyl (2S)-2-acetyl-1,3-thiazolidine-3-carboxylate (PubChem CID 118137125) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is tert-butyl (2S)-2-acetyl-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-acetyl-1,3-thiazolidine-3-carboxylate
PubChem CID118137125
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Nametert-butyl (2S)-2-acetyl-1,3-thiazolidine-3-carboxylate
SMILESCC(=O)[C@@H]1SCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO3S/c1-7(12)8-11(5-6-15-8)9(13)14-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyJHXOUBMJHIRXNK-QMMMGPOBSA-N
XLogP1.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-formyloxy-1,3-thiazolidine-3-carboxylate
CID 175387039
2-O-tert-butyl 3-O-ethyl 1,3-thiazolidine-2,3-dicarboxylate
CID 142739823
tert-butyl (2S)-2-acetylaziridine-1-carboxylate
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CID 102455285
tert-butyl 2-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidine-3-carboxylate
CID 70382178
tert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate
CID 77452835
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
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CID 95970021

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-acetyl-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (2S)-2-acetyl-1,3-thiazolidine-3-carboxylate (CID 118137125) is tert-butyl (2S)-2-acetyl-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-acetyl-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-acetyl-1,3-thiazolidine-3-carboxylate is CC(=O)[C@@H]1SCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-acetyl-1,3-thiazolidine-3-carboxylate?
The InChIKey is JHXOUBMJHIRXNK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-7(12)8-11(5-6-15-8)9(13)14-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-acetyl-1,3-thiazolidine-3-carboxylate?
tert-butyl (2S)-2-acetyl-1,3-thiazolidine-3-carboxylate has a molecular weight of 231.32 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-acetyl-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 118137125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).