tert-butyl 3-[[2-[(4-cyclopropyl-3-methoxy-2-methoxycarbonylphenyl)sulfamoyl]-5-fluorophenyl]methoxy]pyrrolidine-1-carboxylate

C28H35FN2O8S — CID 123137956

IUPACtert-butyl 3-[[2-[(4-cyclopropyl-3-methoxy-2-methoxycarbonylphenyl)sulfamoyl]-5-fluorophenyl]methoxy]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1c(NS(=O)(=O)c2ccc(F)cc2COC2CCN(C(=O)OC(C)(C)C)C2)ccc(C2CC2)c1OC
InChIInChI=1S/C28H35FN2O8S/c1-28(2,3)39-27(33)31-13-12-20(15-31)38-16-18-14-19(29)8-11-23(18)40(34,35)30-22-10-9-21(17-6-7-17)25(36-4)24(22)26(32)37-5/h8-11,14,17,20,30H,6-7,12-13,15-16H2,1-5H3
InChIKeyBPHXDOLGKISEGC-UHFFFAOYSA-N
MW578.66 g/mol
LogP4.83
Rot. Bonds9

About tert-butyl 3-[[2-[(4-cyclopropyl-3-methoxy-2-methoxycarbonylphenyl)sulfamoyl]-5-fluorophenyl]methoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[[2-[(4-cyclopropyl-3-methoxy-2-methoxycarbonylphenyl)sulfamoyl]-5-fluorophenyl]methoxy]pyrrolidine-1-carboxylate (PubChem CID 123137956) has the molecular formula C28H35FN2O8S and a molecular weight of 578.66 g/mol. Its IUPAC name is tert-butyl 3-[[2-[(4-cyclopropyl-3-methoxy-2-methoxycarbonylphenyl)sulfamoyl]-5-fluorophenyl]methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[(4-cyclopropyl-3-methoxy-2-methoxycarbonylphenyl)sulfamoyl]-5-fluorophenyl]methoxy]pyrrolidine-1-carboxylate
PubChem CID123137956
Molecular FormulaC28H35FN2O8S
Molecular Weight578.66 g/mol
Exact Mass578.21
IUPAC Nametert-butyl 3-[[2-[(4-cyclopropyl-3-methoxy-2-methoxycarbonylphenyl)sulfamoyl]-5-fluorophenyl]methoxy]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1c(NS(=O)(=O)c2ccc(F)cc2COC2CCN(C(=O)OC(C)(C)C)C2)ccc(C2CC2)c1OC
InChIInChI=1S/C28H35FN2O8S/c1-28(2,3)39-27(33)31-13-12-20(15-31)38-16-18-14-19(29)8-11-23(18)40(34,35)30-22-10-9-21(17-6-7-17)25(36-4)24(22)26(32)37-5/h8-11,14,17,20,30H,6-7,12-13,15-16H2,1-5H3
InChIKeyBPHXDOLGKISEGC-UHFFFAOYSA-N
XLogP4.83
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.66
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[2-[(4-cyclopropyl-3-methoxy-2-methoxycarbonylphenyl)sulfamoyl]-5-fluorophenyl]methoxy]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane
CID 166100948
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate
CID 118110637
[(1aR,7bS)-5-[[2-[[(3R)-1-ethylpyrrolidin-3-yl]oxymethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate
CID 122420656
tert-butyl 3-[(2-chloro-4-fluorophenyl)methoxy]azetidine-1-carboxylate
CID 122199847
tert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate
CID 58222063
tert-butyl 4-[2-(acetyloxymethyl)-4-fluorophenoxy]piperidine-1-carboxylate
CID 67528811
tert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate
CID 168639142
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 3-(2-ethyl-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 90730266
tert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091938
tert-butyl (3R,4R)-3-(2,4-difluorophenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990671

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[(4-cyclopropyl-3-methoxy-2-methoxycarbonylphenyl)sulfamoyl]-5-fluorophenyl]methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[(4-cyclopropyl-3-methoxy-2-methoxycarbonylphenyl)sulfamoyl]-5-fluorophenyl]methoxy]pyrrolidine-1-carboxylate (CID 123137956) is tert-butyl 3-[[2-[(4-cyclopropyl-3-methoxy-2-methoxycarbonylphenyl)sulfamoyl]-5-fluorophenyl]methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[(4-cyclopropyl-3-methoxy-2-methoxycarbonylphenyl)sulfamoyl]-5-fluorophenyl]methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[(4-cyclopropyl-3-methoxy-2-methoxycarbonylphenyl)sulfamoyl]-5-fluorophenyl]methoxy]pyrrolidine-1-carboxylate is COC(=O)c1c(NS(=O)(=O)c2ccc(F)cc2COC2CCN(C(=O)OC(C)(C)C)C2)ccc(C2CC2)c1OC.
What is the InChIKey of tert-butyl 3-[[2-[(4-cyclopropyl-3-methoxy-2-methoxycarbonylphenyl)sulfamoyl]-5-fluorophenyl]methoxy]pyrrolidine-1-carboxylate?
The InChIKey is BPHXDOLGKISEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2O8S/c1-28(2,3)39-27(33)31-13-12-20(15-31)38-16-18-14-19(29)8-11-23(18)40(34,35)30-22-10-9-21(17-6-7-17)25(36-4)24(22)26(32)37-5/h8-11,14,17,20,30H,6-7,12-13,15-16H2,1-5H3.
What are the key properties of tert-butyl 3-[[2-[(4-cyclopropyl-3-methoxy-2-methoxycarbonylphenyl)sulfamoyl]-5-fluorophenyl]methoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[[2-[(4-cyclopropyl-3-methoxy-2-methoxycarbonylphenyl)sulfamoyl]-5-fluorophenyl]methoxy]pyrrolidine-1-carboxylate has a molecular weight of 578.66 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[(4-cyclopropyl-3-methoxy-2-methoxycarbonylphenyl)sulfamoyl]-5-fluorophenyl]methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123137956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).