tert-butyl 2-[(E)-2-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]ethenyl]pyrrolidine-1-carboxylate

C24H36FN3O5S — CID 175164811

IUPACtert-butyl 2-[(E)-2-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)/C=C/C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H36FN3O5S/c1-15(2)19-13-17(25)14-20(16(3)4)21(19)26-22(29)27-34(31,32)12-10-18-9-8-11-28(18)23(30)33-24(5,6)7/h10,12-16,18H,8-9,11H2,1-7H3,(H2,26,27,29)/b12-10+
InChIKeyXPNURYAJJYPXGP-ZRDIBKRKSA-N
MW497.63 g/mol
LogP5.44
Rot. Bonds6

About tert-butyl 2-[(E)-2-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]ethenyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(E)-2-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]ethenyl]pyrrolidine-1-carboxylate (PubChem CID 175164811) has the molecular formula C24H36FN3O5S and a molecular weight of 497.63 g/mol. Its IUPAC name is tert-butyl 2-[(E)-2-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]ethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-2-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]ethenyl]pyrrolidine-1-carboxylate
PubChem CID175164811
Molecular FormulaC24H36FN3O5S
Molecular Weight497.63 g/mol
Exact Mass497.24
IUPAC Nametert-butyl 2-[(E)-2-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)/C=C/C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H36FN3O5S/c1-15(2)19-13-17(25)14-20(16(3)4)21(19)26-22(29)27-34(31,32)12-10-18-9-8-11-28(18)23(30)33-24(5,6)7/h10,12-16,18H,8-9,11H2,1-7H3,(H2,26,27,29)/b12-10+
InChIKeyXPNURYAJJYPXGP-ZRDIBKRKSA-N
XLogP5.44
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.63
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(Z)-2-sulfamoylethenyl]pyrrolidine-1-carboxylate
CID 175162311
tert-butyl (2R)-2-(2-sulfamoylethenyl)pyrrolidine-1-carboxylate
CID 175741866
2-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]ethenyl]pyrrolidine-1-carboxylic acid
CID 175164867
tert-butyl (2S)-2-[2-(3-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 90685358
tert-butyl (2S)-2-[(E)-2-(benzenesulfonyl)ethenyl]pyrrolidine-1-carboxylate
CID 10711993
tert-butyl 5-[(2R)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 157020649
(2S)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidine-1-carboxylic acid
CID 154996826
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(E)-2-[(2S)-2-methylpyrrolidin-2-yl]ethenyl]sulfonylurea
CID 154996655
tert-butyl (2S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11118647
tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 56993490
tert-butyl 2-(2-chloroethenyl)pyrrolidine-1-carboxylate
CID 150319571
tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-4-methylpent-1-enyl]pyrrolidine-1-carboxylate
CID 11722990

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-2-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]ethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-2-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]ethenyl]pyrrolidine-1-carboxylate (CID 175164811) is tert-butyl 2-[(E)-2-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]ethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-2-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]ethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-2-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]ethenyl]pyrrolidine-1-carboxylate is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)/C=C/C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(E)-2-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]ethenyl]pyrrolidine-1-carboxylate?
The InChIKey is XPNURYAJJYPXGP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C24H36FN3O5S/c1-15(2)19-13-17(25)14-20(16(3)4)21(19)26-22(29)27-34(31,32)12-10-18-9-8-11-28(18)23(30)33-24(5,6)7/h10,12-16,18H,8-9,11H2,1-7H3,(H2,26,27,29)/b12-10+.
What are the key properties of tert-butyl 2-[(E)-2-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]ethenyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(E)-2-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]ethenyl]pyrrolidine-1-carboxylate has a molecular weight of 497.63 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-2-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175164811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).