tert-butyl 4-[2-fluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

C19H31FN4O4S — CID 139389586

IUPACtert-butyl 4-[2-fluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC(F)CNc2cccc(S(N)(=O)=O)n2)CC1(C)C
InChIInChI=1S/C19H31FN4O4S/c1-18(2,3)28-17(25)24-12-13(10-19(24,4)5)9-14(20)11-22-15-7-6-8-16(23-15)29(21,26)27/h6-8,13-14H,9-12H2,1-5H3,(H,22,23)(H2,21,26,27)
InChIKeyZZJJBFPOKBBYQJ-UHFFFAOYSA-N
MW430.55 g/mol
LogP2.90
Rot. Bonds6

About tert-butyl 4-[2-fluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 4-[2-fluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139389586) has the molecular formula C19H31FN4O4S and a molecular weight of 430.55 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-fluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID139389586
Molecular FormulaC19H31FN4O4S
Molecular Weight430.55 g/mol
Exact Mass430.21
IUPAC Nametert-butyl 4-[2-fluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC(F)CNc2cccc(S(N)(=O)=O)n2)CC1(C)C
InChIInChI=1S/C19H31FN4O4S/c1-18(2,3)28-17(25)24-12-13(10-19(24,4)5)9-14(20)11-22-15-7-6-8-16(23-15)29(21,26)27/h6-8,13-14H,9-12H2,1-5H3,(H,22,23)(H2,21,26,27)
InChIKeyZZJJBFPOKBBYQJ-UHFFFAOYSA-N
XLogP2.90
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-fluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139389586) is tert-butyl 4-[2-fluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-fluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-fluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC(F)CNc2cccc(S(N)(=O)=O)n2)CC1(C)C.
What is the InChIKey of tert-butyl 4-[2-fluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is ZZJJBFPOKBBYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O4S/c1-18(2,3)28-17(25)24-12-13(10-19(24,4)5)9-14(20)11-22-15-7-6-8-16(23-15)29(21,26)27/h6-8,13-14H,9-12H2,1-5H3,(H,22,23)(H2,21,26,27).
What are the key properties of tert-butyl 4-[2-fluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl 4-[2-fluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-fluoro-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139389586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).