1-O-tert-butyl 6a-O-methyl 3,3a,4,6-tetrahydro-2H-thieno[3,4-b]pyrrole-1,6a-dicarboxylate

C13H21NO4S — CID 178190234

IUPAC1-O-tert-butyl 6a-O-methyl 3,3a,4,6-tetrahydro-2H-thieno[3,4-b]pyrrole-1,6a-dicarboxylate
SMILESCOC(=O)C12CSCC1CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4S/c1-12(2,3)18-11(16)14-6-5-9-7-19-8-13(9,14)10(15)17-4/h9H,5-8H2,1-4H3
InChIKeyAFZUXQQTUZUTGM-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.90
Rot. Bonds1

About 1-O-tert-butyl 6a-O-methyl 3,3a,4,6-tetrahydro-2H-thieno[3,4-b]pyrrole-1,6a-dicarboxylate

1-O-tert-butyl 6a-O-methyl 3,3a,4,6-tetrahydro-2H-thieno[3,4-b]pyrrole-1,6a-dicarboxylate (PubChem CID 178190234) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-O-tert-butyl 6a-O-methyl 3,3a,4,6-tetrahydro-2H-thieno[3,4-b]pyrrole-1,6a-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 6a-O-methyl 3,3a,4,6-tetrahydro-2H-thieno[3,4-b]pyrrole-1,6a-dicarboxylate
PubChem CID178190234
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name1-O-tert-butyl 6a-O-methyl 3,3a,4,6-tetrahydro-2H-thieno[3,4-b]pyrrole-1,6a-dicarboxylate
SMILESCOC(=O)C12CSCC1CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4S/c1-12(2,3)18-11(16)14-6-5-9-7-19-8-13(9,14)10(15)17-4/h9H,5-8H2,1-4H3
InChIKeyAFZUXQQTUZUTGM-UHFFFAOYSA-N
XLogP1.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 6a-O-methyl 3,3a,4,6-tetrahydro-2H-thieno[3,4-b]pyrrole-1,6a-dicarboxylate with MolForge

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Related Compounds

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CID 175203279
tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 156758119
tert-butyl 3,3-dimethylthiomorpholine-4-carboxylate
CID 67034878
tert-butyl 4-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 84801090
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
1-O-tert-butyl 2-O-methyl 2-acetylpyrrolidine-1,2-dicarboxylate
CID 90330161
1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150937032
1-O-tert-butyl 4-O-methyl 4-(methoxymethyl)piperidine-1,4-dicarboxylate
CID 118290173
tert-butyl (7S)-7-methoxy-4-azaspiro[2.4]hept-1-ene-4-carboxylate
CID 146598131
1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate
CID 123694667
7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
CID 101179984
5-O-tert-butyl 4-O-methyl (1S)-2-oxa-5-azabicyclo[2.2.1]heptane-4,5-dicarboxylate
CID 155905506

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6a-O-methyl 3,3a,4,6-tetrahydro-2H-thieno[3,4-b]pyrrole-1,6a-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 6a-O-methyl 3,3a,4,6-tetrahydro-2H-thieno[3,4-b]pyrrole-1,6a-dicarboxylate (CID 178190234) is 1-O-tert-butyl 6a-O-methyl 3,3a,4,6-tetrahydro-2H-thieno[3,4-b]pyrrole-1,6a-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 6a-O-methyl 3,3a,4,6-tetrahydro-2H-thieno[3,4-b]pyrrole-1,6a-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 6a-O-methyl 3,3a,4,6-tetrahydro-2H-thieno[3,4-b]pyrrole-1,6a-dicarboxylate is COC(=O)C12CSCC1CCN2C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 6a-O-methyl 3,3a,4,6-tetrahydro-2H-thieno[3,4-b]pyrrole-1,6a-dicarboxylate?
The InChIKey is AFZUXQQTUZUTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-12(2,3)18-11(16)14-6-5-9-7-19-8-13(9,14)10(15)17-4/h9H,5-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 6a-O-methyl 3,3a,4,6-tetrahydro-2H-thieno[3,4-b]pyrrole-1,6a-dicarboxylate?
1-O-tert-butyl 6a-O-methyl 3,3a,4,6-tetrahydro-2H-thieno[3,4-b]pyrrole-1,6a-dicarboxylate has a molecular weight of 287.38 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6a-O-methyl 3,3a,4,6-tetrahydro-2H-thieno[3,4-b]pyrrole-1,6a-dicarboxylate is sourced from PubChem (CID 178190234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).