1-O'-tert-butyl 4-O-methyl (4R,7R,8aR)-6-oxospiro[3,4,8,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazine-7,2'-pyrrolidine]-1',4-dicarboxylate

C17H26N2O5S — CID 10785399

IUPAC1-O'-tert-butyl 4-O-methyl (4R,7R,8aR)-6-oxospiro[3,4,8,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazine-7,2'-pyrrolidine]-1',4-dicarboxylate
SMILESCOC(=O)[C@H]1CCS[C@@H]2C[C@]3(CCCN3C(=O)OC(C)(C)C)C(=O)N12
InChIInChI=1S/C17H26N2O5S/c1-16(2,3)24-15(22)18-8-5-7-17(18)10-12-19(14(17)21)11(6-9-25-12)13(20)23-4/h11-12H,5-10H2,1-4H3/t11-,12-,17-/m1/s1
InChIKeyNPBOEBYKTZRFHL-PSTGCABASA-N
MW370.47 g/mol
LogP1.99
Rot. Bonds1

About 1-O'-tert-butyl 4-O-methyl (4R,7R,8aR)-6-oxospiro[3,4,8,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazine-7,2'-pyrrolidine]-1',4-dicarboxylate

1-O'-tert-butyl 4-O-methyl (4R,7R,8aR)-6-oxospiro[3,4,8,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazine-7,2'-pyrrolidine]-1',4-dicarboxylate (PubChem CID 10785399) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-O'-tert-butyl 4-O-methyl (4R,7R,8aR)-6-oxospiro[3,4,8,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazine-7,2'-pyrrolidine]-1',4-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 4-O-methyl (4R,7R,8aR)-6-oxospiro[3,4,8,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazine-7,2'-pyrrolidine]-1',4-dicarboxylate
PubChem CID10785399
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Name1-O'-tert-butyl 4-O-methyl (4R,7R,8aR)-6-oxospiro[3,4,8,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazine-7,2'-pyrrolidine]-1',4-dicarboxylate
SMILESCOC(=O)[C@H]1CCS[C@@H]2C[C@]3(CCCN3C(=O)OC(C)(C)C)C(=O)N12
InChIInChI=1S/C17H26N2O5S/c1-16(2,3)24-15(22)18-8-5-7-17(18)10-12-19(14(17)21)11(6-9-25-12)13(20)23-4/h11-12H,5-10H2,1-4H3/t11-,12-,17-/m1/s1
InChIKeyNPBOEBYKTZRFHL-PSTGCABASA-N
XLogP1.99
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-O'-tert-butyl 4-O-methyl (4R,7R,8aR)-6-oxospiro[3,4,8,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazine-7,2'-pyrrolidine]-1',4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 4-O-methyl (4R,7R,8aR)-6-oxospiro[3,4,8,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazine-7,2'-pyrrolidine]-1',4-dicarboxylate?
The IUPAC name of 1-O'-tert-butyl 4-O-methyl (4R,7R,8aR)-6-oxospiro[3,4,8,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazine-7,2'-pyrrolidine]-1',4-dicarboxylate (CID 10785399) is 1-O'-tert-butyl 4-O-methyl (4R,7R,8aR)-6-oxospiro[3,4,8,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazine-7,2'-pyrrolidine]-1',4-dicarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 4-O-methyl (4R,7R,8aR)-6-oxospiro[3,4,8,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazine-7,2'-pyrrolidine]-1',4-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 4-O-methyl (4R,7R,8aR)-6-oxospiro[3,4,8,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazine-7,2'-pyrrolidine]-1',4-dicarboxylate is COC(=O)[C@H]1CCS[C@@H]2C[C@]3(CCCN3C(=O)OC(C)(C)C)C(=O)N12.
What is the InChIKey of 1-O'-tert-butyl 4-O-methyl (4R,7R,8aR)-6-oxospiro[3,4,8,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazine-7,2'-pyrrolidine]-1',4-dicarboxylate?
The InChIKey is NPBOEBYKTZRFHL-PSTGCABASA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-16(2,3)24-15(22)18-8-5-7-17(18)10-12-19(14(17)21)11(6-9-25-12)13(20)23-4/h11-12H,5-10H2,1-4H3/t11-,12-,17-/m1/s1.
What are the key properties of 1-O'-tert-butyl 4-O-methyl (4R,7R,8aR)-6-oxospiro[3,4,8,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazine-7,2'-pyrrolidine]-1',4-dicarboxylate?
1-O'-tert-butyl 4-O-methyl (4R,7R,8aR)-6-oxospiro[3,4,8,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazine-7,2'-pyrrolidine]-1',4-dicarboxylate has a molecular weight of 370.47 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 4-O-methyl (4R,7R,8aR)-6-oxospiro[3,4,8,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazine-7,2'-pyrrolidine]-1',4-dicarboxylate is sourced from PubChem (CID 10785399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).