tert-butyl 2-ethylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

C13H21N3O4S — CID 118614331

IUPACtert-butyl 2-ethylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCCS(=O)(=O)c1nc2c(n1C)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H21N3O4S/c1-6-21(18,19)11-14-9-7-16(8-10(9)15(11)5)12(17)20-13(2,3)4/h6-8H2,1-5H3
InChIKeyFJJCEDXEDPFHGK-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.46
Rot. Bonds2

About tert-butyl 2-ethylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2-ethylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 118614331) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is tert-butyl 2-ethylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID118614331
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Nametert-butyl 2-ethylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCCS(=O)(=O)c1nc2c(n1C)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H21N3O4S/c1-6-21(18,19)11-14-9-7-16(8-10(9)15(11)5)12(17)20-13(2,3)4/h6-8H2,1-5H3
InChIKeyFJJCEDXEDPFHGK-UHFFFAOYSA-N
XLogP1.46
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 2-methylsulfonyl-3-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 153944122
Tert-butyl 3-(difluoromethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 153944128
3-(Difluoromethyl)-2-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylic acid
CID 174889584
Tert-butyl 2-cyclopropylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118607897
tert-butyl 2-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 118613822
Tert-butyl 3-ethyl-2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118613831
tert-butyl 2-ethylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 118613834
3-Ethyl-5-hydroxy-2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole
CID 118613870
Tert-butyl 9-thia-1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-diene-4-carboxylate
CID 118613876
3-ethyl-2-propan-2-ylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]imidazole
CID 118613976
tert-butyl 2-propan-2-ylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614036
Tert-butyl 3-methyl-2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614038

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-ethylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (CID 118614331) is tert-butyl 2-ethylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-ethylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-ethylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is CCS(=O)(=O)c1nc2c(n1C)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-ethylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is FJJCEDXEDPFHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-6-21(18,19)11-14-9-7-16(8-10(9)15(11)5)12(17)20-13(2,3)4/h6-8H2,1-5H3.
What are the key properties of tert-butyl 2-ethylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-ethylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 315.40 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 118614331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).