tert-butyl 4-[4-(difluoromethyl)isoquinolin-5-yl]sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate

C21H25F2N3O4S — CID 126511190

IUPACtert-butyl 4-[4-(difluoromethyl)isoquinolin-5-yl]sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2C1CCN2S(=O)(=O)c1cccc2cncc(C(F)F)c12
InChIInChI=1S/C21H25F2N3O4S/c1-21(2,3)30-20(27)25-9-7-16-15(25)8-10-26(16)31(28,29)17-6-4-5-13-11-24-12-14(18(13)17)19(22)23/h4-6,11-12,15-16,19H,7-10H2,1-3H3
InChIKeyUJASBSNXLZGWLD-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.94
Rot. Bonds3

About tert-butyl 4-[4-(difluoromethyl)isoquinolin-5-yl]sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate

tert-butyl 4-[4-(difluoromethyl)isoquinolin-5-yl]sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate (PubChem CID 126511190) has the molecular formula C21H25F2N3O4S and a molecular weight of 453.51 g/mol. Its IUPAC name is tert-butyl 4-[4-(difluoromethyl)isoquinolin-5-yl]sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(difluoromethyl)isoquinolin-5-yl]sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate
PubChem CID126511190
Molecular FormulaC21H25F2N3O4S
Molecular Weight453.51 g/mol
Exact Mass453.15
IUPAC Nametert-butyl 4-[4-(difluoromethyl)isoquinolin-5-yl]sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2C1CCN2S(=O)(=O)c1cccc2cncc(C(F)F)c12
InChIInChI=1S/C21H25F2N3O4S/c1-21(2,3)30-20(27)25-9-7-16-15(25)8-10-26(16)31(28,29)17-6-4-5-13-11-24-12-14(18(13)17)19(22)23/h4-6,11-12,15-16,19H,7-10H2,1-3H3
InChIKeyUJASBSNXLZGWLD-UHFFFAOYSA-N
XLogP3.94
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-(difluoromethyl)isoquinolin-5-yl]sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 126556208
tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 118488194
tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate
CID 59684337
tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate
CID 59684351
tert-butyl 3-(4-methoxyisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 126511219
4-(difluoromethyl)isoquinoline-5-sulfonyl chloride
CID 118487990
tert-butyl N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate
CID 67245481
tert-butyl (3aR,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 118488208
tert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate
CID 118488359
tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate
CID 67242641
5-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]sulfonyl]-4-methoxyisoquinoline;4-bromoisoquinoline-5-sulfonyl chloride;tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aS,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 157132454
5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-ylsulfonyl)-4-fluoroisoquinoline
CID 118487977

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(difluoromethyl)isoquinolin-5-yl]sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(difluoromethyl)isoquinolin-5-yl]sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate (CID 126511190) is tert-butyl 4-[4-(difluoromethyl)isoquinolin-5-yl]sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(difluoromethyl)isoquinolin-5-yl]sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(difluoromethyl)isoquinolin-5-yl]sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CCC2C1CCN2S(=O)(=O)c1cccc2cncc(C(F)F)c12.
What is the InChIKey of tert-butyl 4-[4-(difluoromethyl)isoquinolin-5-yl]sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate?
The InChIKey is UJASBSNXLZGWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O4S/c1-21(2,3)30-20(27)25-9-7-16-15(25)8-10-26(16)31(28,29)17-6-4-5-13-11-24-12-14(18(13)17)19(22)23/h4-6,11-12,15-16,19H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(difluoromethyl)isoquinolin-5-yl]sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate?
tert-butyl 4-[4-(difluoromethyl)isoquinolin-5-yl]sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate has a molecular weight of 453.51 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(difluoromethyl)isoquinolin-5-yl]sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 126511190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).