methyl 2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-oxazolidine-3-carboxylate

C12H21NO4S — CID 143451118

IUPACmethyl 2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)N1C(CCSC)C(=O)OC1C(C)(C)C
InChIInChI=1S/C12H21NO4S/c1-12(2,3)10-13(11(15)16-4)8(6-7-18-5)9(14)17-10/h8,10H,6-7H2,1-5H3
InChIKeySTHUUSJYXRDIBE-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.11
Rot. Bonds3

About methyl 2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-oxazolidine-3-carboxylate

methyl 2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 143451118) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is methyl 2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID143451118
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Namemethyl 2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)N1C(CCSC)C(=O)OC1C(C)(C)C
InChIInChI=1S/C12H21NO4S/c1-12(2,3)10-13(11(15)16-4)8(6-7-18-5)9(14)17-10/h8,10H,6-7H2,1-5H3
InChIKeySTHUUSJYXRDIBE-UHFFFAOYSA-N
XLogP2.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of methyl 2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-oxazolidine-3-carboxylate (CID 143451118) is methyl 2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for methyl 2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for methyl 2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-oxazolidine-3-carboxylate is COC(=O)N1C(CCSC)C(=O)OC1C(C)(C)C.
What is the InChIKey of methyl 2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is STHUUSJYXRDIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-12(2,3)10-13(11(15)16-4)8(6-7-18-5)9(14)17-10/h8,10H,6-7H2,1-5H3.
What are the key properties of methyl 2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
methyl 2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 275.37 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 143451118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).