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

C14H23N3O4S — CID 118614038

IUPACtert-butyl 3-methyl-2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)S(=O)(=O)c1nc2c(n1C)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H23N3O4S/c1-9(2)22(19,20)12-15-10-7-17(8-11(10)16(12)6)13(18)21-14(3,4)5/h9H,7-8H2,1-6H3
InChIKeyIOQUTJSSHITESQ-UHFFFAOYSA-N
MW329.42 g/mol
LogP1.85
Rot. Bonds2

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

tert-butyl 3-methyl-2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 118614038) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is tert-butyl 3-methyl-2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID118614038
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Nametert-butyl 3-methyl-2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)S(=O)(=O)c1nc2c(n1C)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H23N3O4S/c1-9(2)22(19,20)12-15-10-7-17(8-11(10)16(12)6)13(18)21-14(3,4)5/h9H,7-8H2,1-6H3
InChIKeyIOQUTJSSHITESQ-UHFFFAOYSA-N
XLogP1.85
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.85
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 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 3-methyl-2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 3-methyl-2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (CID 118614038) is tert-butyl 3-methyl-2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is CC(C)S(=O)(=O)c1nc2c(n1C)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-methyl-2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is IOQUTJSSHITESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-9(2)22(19,20)12-15-10-7-17(8-11(10)16(12)6)13(18)21-14(3,4)5/h9H,7-8H2,1-6H3.
What are the key properties of tert-butyl 3-methyl-2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 3-methyl-2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 329.42 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 118614038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).