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

C11H17N3O4S — CID 118613822

IUPACtert-butyl 2-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(S(C)(=O)=O)[nH]c2C1
InChIInChI=1S/C11H17N3O4S/c1-11(2,3)18-10(15)14-5-7-8(6-14)13-9(12-7)19(4,16)17/h5-6H2,1-4H3,(H,12,13)
InChIKeyLVVVPRGSPFGNDJ-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.06
Rot. Bonds1

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

tert-butyl 2-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 118613822) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is tert-butyl 2-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID118613822
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Nametert-butyl 2-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(S(C)(=O)=O)[nH]c2C1
InChIInChI=1S/C11H17N3O4S/c1-11(2,3)18-10(15)14-5-7-8(6-14)13-9(12-7)19(4,16)17/h5-6H2,1-4H3,(H,12,13)
InChIKeyLVVVPRGSPFGNDJ-UHFFFAOYSA-N
XLogP1.06
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
tert-butyl 2-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 67311958
Tert-butyl 2-cyclopropylsulfonyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 118607897
tert-butyl 2-methylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 118613823
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
tert-butyl 2-(3-acetyloxypropylsulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 118613875
tert-butyl 2-cyclopropyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 118613888
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
tert-butyl 2-propan-2-ylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
CID 118614045

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (CID 118613822) is tert-butyl 2-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(S(C)(=O)=O)[nH]c2C1.
What is the InChIKey of tert-butyl 2-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is LVVVPRGSPFGNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-11(2,3)18-10(15)14-5-7-8(6-14)13-9(12-7)19(4,16)17/h5-6H2,1-4H3,(H,12,13).
What are the key properties of tert-butyl 2-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 118613822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).