tert-butyl (2R,3R)-3-[2-(2-methoxyphenyl)-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]-2-methylpyrrolidine-1-carboxylate

C22H27N3O4S — CID 178131606

IUPACtert-butyl (2R,3R)-3-[2-(2-methoxyphenyl)-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]-2-methylpyrrolidine-1-carboxylate
SMILESCOc1ccccc1-c1nc2c(s1)C(=O)N([C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C)C2
InChIInChI=1S/C22H27N3O4S/c1-13-16(10-11-24(13)21(27)29-22(2,3)4)25-12-15-18(20(25)26)30-19(23-15)14-8-6-7-9-17(14)28-5/h6-9,13,16H,10-12H2,1-5H3/t13-,16-/m1/s1
InChIKeyVWDYNLUITDWOMK-CZUORRHYSA-N
MW429.54 g/mol
LogP4.17
Rot. Bonds3

About tert-butyl (2R,3R)-3-[2-(2-methoxyphenyl)-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2R,3R)-3-[2-(2-methoxyphenyl)-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 178131606) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-[2-(2-methoxyphenyl)-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-[2-(2-methoxyphenyl)-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]-2-methylpyrrolidine-1-carboxylate
PubChem CID178131606
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Nametert-butyl (2R,3R)-3-[2-(2-methoxyphenyl)-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]-2-methylpyrrolidine-1-carboxylate
SMILESCOc1ccccc1-c1nc2c(s1)C(=O)N([C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C)C2
InChIInChI=1S/C22H27N3O4S/c1-13-16(10-11-24(13)21(27)29-22(2,3)4)25-12-15-18(20(25)26)30-19(23-15)14-8-6-7-9-17(14)28-5/h6-9,13,16H,10-12H2,1-5H3/t13-,16-/m1/s1
InChIKeyVWDYNLUITDWOMK-CZUORRHYSA-N
XLogP4.17
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,3R)-3-[2-(2-methoxyphenyl)-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]-2-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-[2-(2-methoxyphenyl)-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-3-[2-(2-methoxyphenyl)-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]-2-methylpyrrolidine-1-carboxylate (CID 178131606) is tert-butyl (2R,3R)-3-[2-(2-methoxyphenyl)-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-3-[2-(2-methoxyphenyl)-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-3-[2-(2-methoxyphenyl)-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]-2-methylpyrrolidine-1-carboxylate is COc1ccccc1-c1nc2c(s1)C(=O)N([C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C)C2.
What is the InChIKey of tert-butyl (2R,3R)-3-[2-(2-methoxyphenyl)-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is VWDYNLUITDWOMK-CZUORRHYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-13-16(10-11-24(13)21(27)29-22(2,3)4)25-12-15-18(20(25)26)30-19(23-15)14-8-6-7-9-17(14)28-5/h6-9,13,16H,10-12H2,1-5H3/t13-,16-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-[2-(2-methoxyphenyl)-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2R,3R)-3-[2-(2-methoxyphenyl)-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 429.54 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-[2-(2-methoxyphenyl)-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 178131606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).