tert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate

C16H23BrN4O4S — CID 66820795

IUPACtert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(S(=O)(=O)c3cc(Br)cnc3N)CC2C1
InChIInChI=1S/C16H23BrN4O4S/c1-16(2,3)25-15(22)20-6-10-8-21(9-11(10)7-20)26(23,24)13-4-12(17)5-19-14(13)18/h4-5,10-11H,6-9H2,1-3H3,(H2,18,19)
InChIKeyGUNLCUJUDRDLCN-UHFFFAOYSA-N
MW447.36 g/mol
LogP1.91
Rot. Bonds2

About tert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate

tert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate (PubChem CID 66820795) has the molecular formula C16H23BrN4O4S and a molecular weight of 447.36 g/mol. Its IUPAC name is tert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
PubChem CID66820795
Molecular FormulaC16H23BrN4O4S
Molecular Weight447.36 g/mol
Exact Mass446.06
IUPAC Nametert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(S(=O)(=O)c3cc(Br)cnc3N)CC2C1
InChIInChI=1S/C16H23BrN4O4S/c1-16(2,3)25-15(22)20-6-10-8-21(9-11(10)7-20)26(23,24)13-4-12(17)5-19-14(13)18/h4-5,10-11H,6-9H2,1-3H3,(H2,18,19)
InChIKeyGUNLCUJUDRDLCN-UHFFFAOYSA-N
XLogP1.91
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 66820256
1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-4-methylpiperidin-3-ol
CID 103896892
2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinoamino)amino]piperidin-1-yl]sulfonylpyridine
CID 66820098
(3R)-1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]pyrrolidin-3-ol
CID 66820212
tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate
CID 138985889
5-bromo-3-(3-methoxypyrrolidin-1-yl)sulfonylpyridin-2-amine
CID 103538299
5-bromo-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylpyridin-2-amine
CID 64583956
2-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-2-methoxyacetic acid
CID 166334751
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194
tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155425853
5-bromo-3-thiomorpholin-4-ylsulfonylpyridin-2-amine
CID 62142835
5-bromo-3-[3-(diethylamino)pyrrolidin-1-yl]sulfonylpyridin-2-amine
CID 63175019

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate (CID 66820795) is tert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2CN(S(=O)(=O)c3cc(Br)cnc3N)CC2C1.
What is the InChIKey of tert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The InChIKey is GUNLCUJUDRDLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O4S/c1-16(2,3)25-15(22)20-6-10-8-21(9-11(10)7-20)26(23,24)13-4-12(17)5-19-14(13)18/h4-5,10-11H,6-9H2,1-3H3,(H2,18,19).
What are the key properties of tert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
tert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate has a molecular weight of 447.36 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 66820795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).