tert-butyl 4-(4-aminobutyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide

C40H69FN8O8S2 — CID 158303204

About tert-butyl 4-(4-aminobutyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide

tert-butyl 4-(4-aminobutyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide (PubChem CID 158303204) has the molecular formula C40H69FN8O8S2 and a molecular weight of 873.17 g/mol. Its IUPAC name is tert-butyl 4-(4-aminobutyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide.

Molecular Properties

• Compound Name: tert-butyl 4-(4-aminobutyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide
• PubChem CID: 158303204
• Molecular Formula: C40H69FN8O8S2
• Molecular Weight: 873.17 g/mol
• Exact Mass: 872.47
• IUPAC Name: tert-butyl 4-(4-aminobutyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide
• SMILES: CC(C)(C)OC(=O)N1CC(CCCCN)CC1(C)C.CC(C)(C)OC(=O)N1CC(CCCCNc2cccc(S(N)(=O)=O)n2)CC1(C)C.NS(=O)(=O)c1cccc(F)n1
• InChI: InChI=1S/C20H34N4O4S.C15H30N2O2.C5H5FN2O2S/c1-19(2,3)28-18(25)24-14-15(13-20(24,4)5)9-6-7-12-22-16-10-8-11-17(23-16)29(21,26)27;1-14(2,3)19-13(18)17-11-12(8-6-7-9-16)10-15(17,4)5;6-4-2-1-3-5(8-4)11(7,9)10/h8,10-11,15H,6-7,9,12-14H2,1-5H3,(H,22,23)(H2,21,26,27);12H,6-11,16H2,1-5H3;1-3H,(H2,7,9,10)
• InChIKey: GMTDBEYMKMSXTF-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 243.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.17
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-aminobutyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide?

The IUPAC name of tert-butyl 4-(4-aminobutyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide (CID 158303204) is tert-butyl 4-(4-aminobutyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide.

What is the SMILES notation for tert-butyl 4-(4-aminobutyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide?

The canonical SMILES for tert-butyl 4-(4-aminobutyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide is CC(C)(C)OC(=O)N1CC(CCCCN)CC1(C)C.CC(C)(C)OC(=O)N1CC(CCCCNc2cccc(S(N)(=O)=O)n2)CC1(C)C.NS(=O)(=O)c1cccc(F)n1.

What is the InChIKey of tert-butyl 4-(4-aminobutyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide?

The InChIKey is GMTDBEYMKMSXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4S.C15H30N2O2.C5H5FN2O2S/c1-19(2,3)28-18(25)24-14-15(13-20(24,4)5)9-6-7-12-22-16-10-8-11-17(23-16)29(21,26)27;1-14(2,3)19-13(18)17-11-12(8-6-7-9-16)10-15(17,4)5;6-4-2-1-3-5(8-4)11(7,9)10/h8,10-11,15H,6-7,9,12-14H2,1-5H3,(H,22,23)(H2,21,26,27);12H,6-11,16H2,1-5H3;1-3H,(H2,7,9,10).

What are the key properties of tert-butyl 4-(4-aminobutyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide?

tert-butyl 4-(4-aminobutyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide has a molecular weight of 873.17 g/mol, XLogP of 6.37, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-aminobutyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide is sourced from PubChem (CID 158303204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).