3-O-butyl 2-O-methyl 1,3-thiazolidine-2,3-dicarboxylate

C10H17NO4S — CID 69129083

IUPAC3-O-butyl 2-O-methyl 1,3-thiazolidine-2,3-dicarboxylate
SMILESCCCCOC(=O)N1CCSC1C(=O)OC
InChIInChI=1S/C10H17NO4S/c1-3-4-6-15-10(13)11-5-7-16-8(11)9(12)14-2/h8H,3-7H2,1-2H3
InChIKeyRRDFZLMBLFFKPP-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.47
Rot. Bonds4

About 3-O-butyl 2-O-methyl 1,3-thiazolidine-2,3-dicarboxylate

3-O-butyl 2-O-methyl 1,3-thiazolidine-2,3-dicarboxylate (PubChem CID 69129083) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-O-butyl 2-O-methyl 1,3-thiazolidine-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-butyl 2-O-methyl 1,3-thiazolidine-2,3-dicarboxylate
PubChem CID69129083
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name3-O-butyl 2-O-methyl 1,3-thiazolidine-2,3-dicarboxylate
SMILESCCCCOC(=O)N1CCSC1C(=O)OC
InChIInChI=1S/C10H17NO4S/c1-3-4-6-15-10(13)11-5-7-16-8(11)9(12)14-2/h8H,3-7H2,1-2H3
InChIKeyRRDFZLMBLFFKPP-UHFFFAOYSA-N
XLogP1.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-butyl 2-O-methyl 1,3-thiazolidine-2,3-dicarboxylate?
The IUPAC name of 3-O-butyl 2-O-methyl 1,3-thiazolidine-2,3-dicarboxylate (CID 69129083) is 3-O-butyl 2-O-methyl 1,3-thiazolidine-2,3-dicarboxylate.
What is the SMILES notation for 3-O-butyl 2-O-methyl 1,3-thiazolidine-2,3-dicarboxylate?
The canonical SMILES for 3-O-butyl 2-O-methyl 1,3-thiazolidine-2,3-dicarboxylate is CCCCOC(=O)N1CCSC1C(=O)OC.
What is the InChIKey of 3-O-butyl 2-O-methyl 1,3-thiazolidine-2,3-dicarboxylate?
The InChIKey is RRDFZLMBLFFKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-3-4-6-15-10(13)11-5-7-16-8(11)9(12)14-2/h8H,3-7H2,1-2H3.
What are the key properties of 3-O-butyl 2-O-methyl 1,3-thiazolidine-2,3-dicarboxylate?
3-O-butyl 2-O-methyl 1,3-thiazolidine-2,3-dicarboxylate has a molecular weight of 247.32 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-butyl 2-O-methyl 1,3-thiazolidine-2,3-dicarboxylate is sourced from PubChem (CID 69129083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).