methyl 2,2-dimethyl-3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

C9H15NO3S — CID 79630149

IUPACmethyl 2,2-dimethyl-3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESCOC(=O)C(C)(C)CN1CCSC1=O
InChIInChI=1S/C9H15NO3S/c1-9(2,7(11)13-3)6-10-4-5-14-8(10)12/h4-6H2,1-3H3
InChIKeyJTAIKCHTLCZZND-UHFFFAOYSA-N
MW217.29 g/mol
LogP1.35
Rot. Bonds3

About methyl 2,2-dimethyl-3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

methyl 2,2-dimethyl-3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (PubChem CID 79630149) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
PubChem CID79630149
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Namemethyl 2,2-dimethyl-3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESCOC(=O)C(C)(C)CN1CCSC1=O
InChIInChI=1S/C9H15NO3S/c1-9(2,7(11)13-3)6-10-4-5-14-8(10)12/h4-6H2,1-3H3
InChIKeyJTAIKCHTLCZZND-UHFFFAOYSA-N
XLogP1.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (CID 79630149) is methyl 2,2-dimethyl-3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is COC(=O)C(C)(C)CN1CCSC1=O.
What is the InChIKey of methyl 2,2-dimethyl-3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The InChIKey is JTAIKCHTLCZZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-9(2,7(11)13-3)6-10-4-5-14-8(10)12/h4-6H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
methyl 2,2-dimethyl-3-(2-oxo-1,3-thiazolidin-3-yl)propanoate has a molecular weight of 217.29 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is sourced from PubChem (CID 79630149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).