tert-butyl 2-ethylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

C12H19N3O4S — CID 118613834

IUPACtert-butyl 2-ethylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCCS(=O)(=O)c1nc2c([nH]1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H19N3O4S/c1-5-20(17,18)10-13-8-6-15(7-9(8)14-10)11(16)19-12(2,3)4/h5-7H2,1-4H3,(H,13,14)
InChIKeyFGRJVFZLJLEUIN-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.45
Rot. Bonds2

About tert-butyl 2-ethylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2-ethylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 118613834) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is tert-butyl 2-ethylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID118613834
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Nametert-butyl 2-ethylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCCS(=O)(=O)c1nc2c([nH]1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H19N3O4S/c1-5-20(17,18)10-13-8-6-15(7-9(8)14-10)11(16)19-12(2,3)4/h5-7H2,1-4H3,(H,13,14)
InChIKeyFGRJVFZLJLEUIN-UHFFFAOYSA-N
XLogP1.45
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-ethylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (CID 118613834) is tert-butyl 2-ethylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-ethylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-ethylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is CCS(=O)(=O)c1nc2c([nH]1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-ethylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is FGRJVFZLJLEUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-5-20(17,18)10-13-8-6-15(7-9(8)14-10)11(16)19-12(2,3)4/h5-7H2,1-4H3,(H,13,14).
What are the key properties of tert-butyl 2-ethylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-ethylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 118613834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).