1-O'-tert-butyl 3-O-methyl (3S,6R,7aR)-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1',3-dicarboxylate

C17H26N2O5S — CID 11372143

IUPAC1-O'-tert-butyl 3-O-methyl (3S,6R,7aR)-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1',3-dicarboxylate
SMILESCOC(=O)[C@H]1CS[C@@H]2C[C@]3(CCCCN3C(=O)OC(C)(C)C)C(=O)N12
InChIInChI=1S/C17H26N2O5S/c1-16(2,3)24-15(22)18-8-6-5-7-17(18)9-12-19(14(17)21)11(10-25-12)13(20)23-4/h11-12H,5-10H2,1-4H3/t11-,12-,17-/m1/s1
InChIKeyUQWUYSNHSTXUKE-PSTGCABASA-N
MW370.47 g/mol
LogP1.99
Rot. Bonds1

About 1-O'-tert-butyl 3-O-methyl (3S,6R,7aR)-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1',3-dicarboxylate

1-O'-tert-butyl 3-O-methyl (3S,6R,7aR)-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1',3-dicarboxylate (PubChem CID 11372143) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-O'-tert-butyl 3-O-methyl (3S,6R,7aR)-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1',3-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 3-O-methyl (3S,6R,7aR)-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1',3-dicarboxylate
PubChem CID11372143
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Name1-O'-tert-butyl 3-O-methyl (3S,6R,7aR)-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1',3-dicarboxylate
SMILESCOC(=O)[C@H]1CS[C@@H]2C[C@]3(CCCCN3C(=O)OC(C)(C)C)C(=O)N12
InChIInChI=1S/C17H26N2O5S/c1-16(2,3)24-15(22)18-8-6-5-7-17(18)9-12-19(14(17)21)11(10-25-12)13(20)23-4/h11-12H,5-10H2,1-4H3/t11-,12-,17-/m1/s1
InChIKeyUQWUYSNHSTXUKE-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 3-O-methyl (3S,6R,7aR)-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1',3-dicarboxylate with MolForge

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Related Compounds

1-O'-tert-butyl 3-O-methyl (3S,6R,8aR)-5-oxospiro[3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyridine-6,2'-pyrrolidine]-1',3-dicarboxylate
CID 10737905
(2R,4'R,8a'R)-1-tert-butyl 4'-methyl 6'-oxohexahydrospiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-1,4'-dicarboxylate
CID 10785399
tert-butyl (2S)-2-[(3S,6R,7aR)-3-carbamoyl-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1'-carbonyl]pyrrolidine-1-carboxylate
CID 11224769
methyl (3R,6R,7aS)-6-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 58604473
methyl (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 69651532
methyl (3R,6R,7aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 69792983
(3R,6R,7aR)-6-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 69792985
methyl (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 69795102
(3R,6R,7aS)-6-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 69795104
Methyl (3r,6r,7as)-6-tert-butoxycarbonylamino-5-oxo-6-[1-(2-trimethylsilanyl-ethoxycarbonyl)piperidin-4-ylmethyl]hexahydropyrrolo[2,1-b]thiazole-3-carboxylate
CID 91000600
methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 91436199
tert-butyl N-[(3S,6R,7aR)-6-butyl-3-carbamoyl-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 10498559

Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 3-O-methyl (3S,6R,7aR)-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1',3-dicarboxylate?
The IUPAC name of 1-O'-tert-butyl 3-O-methyl (3S,6R,7aR)-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1',3-dicarboxylate (CID 11372143) is 1-O'-tert-butyl 3-O-methyl (3S,6R,7aR)-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1',3-dicarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 3-O-methyl (3S,6R,7aR)-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1',3-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 3-O-methyl (3S,6R,7aR)-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1',3-dicarboxylate is COC(=O)[C@H]1CS[C@@H]2C[C@]3(CCCCN3C(=O)OC(C)(C)C)C(=O)N12.
What is the InChIKey of 1-O'-tert-butyl 3-O-methyl (3S,6R,7aR)-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1',3-dicarboxylate?
The InChIKey is UQWUYSNHSTXUKE-PSTGCABASA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-16(2,3)24-15(22)18-8-6-5-7-17(18)9-12-19(14(17)21)11(10-25-12)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 3-O-methyl (3S,6R,7aR)-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1',3-dicarboxylate?
1-O'-tert-butyl 3-O-methyl (3S,6R,7aR)-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1',3-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 3-O-methyl (3S,6R,7aR)-5-oxospiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-piperidine]-1',3-dicarboxylate is sourced from PubChem (CID 11372143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).