methyl (3'R,4S,7'aS)-2,2,3-trimethyl-5'-oxospiro[1,3-oxazolidine-4,6'-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole]-3'-carboxylate

C13H20N2O4S — CID 58604488

IUPACmethyl (3'R,4S,7'aS)-2,2,3-trimethyl-5'-oxospiro[1,3-oxazolidine-4,6'-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole]-3'-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@H]2C[C@]3(COC(C)(C)N3C)C(=O)N21
InChIInChI=1S/C13H20N2O4S/c1-12(2)14(3)13(7-19-12)5-9-15(11(13)17)8(6-20-9)10(16)18-4/h8-9H,5-7H2,1-4H3/t8-,9-,13-/m0/s1
InChIKeyMJMMOMWMUHNCNN-RVBZMBCESA-N
MW300.38 g/mol
LogP0.27
Rot. Bonds1

About methyl (3'R,4S,7'aS)-2,2,3-trimethyl-5'-oxospiro[1,3-oxazolidine-4,6'-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole]-3'-carboxylate

methyl (3'R,4S,7'aS)-2,2,3-trimethyl-5'-oxospiro[1,3-oxazolidine-4,6'-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole]-3'-carboxylate (PubChem CID 58604488) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl (3'R,4S,7'aS)-2,2,3-trimethyl-5'-oxospiro[1,3-oxazolidine-4,6'-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole]-3'-carboxylate.

Molecular Properties

Compound Namemethyl (3'R,4S,7'aS)-2,2,3-trimethyl-5'-oxospiro[1,3-oxazolidine-4,6'-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole]-3'-carboxylate
PubChem CID58604488
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl (3'R,4S,7'aS)-2,2,3-trimethyl-5'-oxospiro[1,3-oxazolidine-4,6'-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole]-3'-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@H]2C[C@]3(COC(C)(C)N3C)C(=O)N21
InChIInChI=1S/C13H20N2O4S/c1-12(2)14(3)13(7-19-12)5-9-15(11(13)17)8(6-20-9)10(16)18-4/h8-9H,5-7H2,1-4H3/t8-,9-,13-/m0/s1
InChIKeyMJMMOMWMUHNCNN-RVBZMBCESA-N
XLogP0.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3'R,4S,7'aS)-2,2,3-trimethyl-5'-oxospiro[1,3-oxazolidine-4,6'-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole]-3'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3'R,4S,7'aS)-2,2,3-trimethyl-5'-oxospiro[1,3-oxazolidine-4,6'-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole]-3'-carboxylate?
The IUPAC name of methyl (3'R,4S,7'aS)-2,2,3-trimethyl-5'-oxospiro[1,3-oxazolidine-4,6'-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole]-3'-carboxylate (CID 58604488) is methyl (3'R,4S,7'aS)-2,2,3-trimethyl-5'-oxospiro[1,3-oxazolidine-4,6'-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole]-3'-carboxylate.
What is the SMILES notation for methyl (3'R,4S,7'aS)-2,2,3-trimethyl-5'-oxospiro[1,3-oxazolidine-4,6'-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole]-3'-carboxylate?
The canonical SMILES for methyl (3'R,4S,7'aS)-2,2,3-trimethyl-5'-oxospiro[1,3-oxazolidine-4,6'-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole]-3'-carboxylate is COC(=O)[C@@H]1CS[C@H]2C[C@]3(COC(C)(C)N3C)C(=O)N21.
What is the InChIKey of methyl (3'R,4S,7'aS)-2,2,3-trimethyl-5'-oxospiro[1,3-oxazolidine-4,6'-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole]-3'-carboxylate?
The InChIKey is MJMMOMWMUHNCNN-RVBZMBCESA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-12(2)14(3)13(7-19-12)5-9-15(11(13)17)8(6-20-9)10(16)18-4/h8-9H,5-7H2,1-4H3/t8-,9-,13-/m0/s1.
What are the key properties of methyl (3'R,4S,7'aS)-2,2,3-trimethyl-5'-oxospiro[1,3-oxazolidine-4,6'-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole]-3'-carboxylate?
methyl (3'R,4S,7'aS)-2,2,3-trimethyl-5'-oxospiro[1,3-oxazolidine-4,6'-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole]-3'-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3'R,4S,7'aS)-2,2,3-trimethyl-5'-oxospiro[1,3-oxazolidine-4,6'-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole]-3'-carboxylate is sourced from PubChem (CID 58604488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).