tert-butyl 4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-fluoro-4-phenylmethoxypyridine-2-sulfonamide

C52H77FN8O10S2 — CID 167567256

About tert-butyl 4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-fluoro-4-phenylmethoxypyridine-2-sulfonamide

tert-butyl 4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-fluoro-4-phenylmethoxypyridine-2-sulfonamide (PubChem CID 167567256) has the molecular formula C52H77FN8O10S2 and a molecular weight of 1057.37 g/mol. Its IUPAC name is tert-butyl 4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-fluoro-4-phenylmethoxypyridine-2-sulfonamide.

Molecular Properties

• Compound Name: tert-butyl 4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-fluoro-4-phenylmethoxypyridine-2-sulfonamide
• PubChem CID: 167567256
• Molecular Formula: C52H77FN8O10S2
• Molecular Weight: 1057.37 g/mol
• Exact Mass: 1056.52
• IUPAC Name: tert-butyl 4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-fluoro-4-phenylmethoxypyridine-2-sulfonamide
• SMILES: CC(C)(C)OC(=O)N1CC(CCCN)CC1(C)C.CC(C)(C)OC(=O)N1CC(CCCNc2cc(OCc3ccccc3)cc(S(N)(=O)=O)n2)CC1(C)C.NS(=O)(=O)c1cc(OCc2ccccc2)cc(F)n1
• InChI: InChI=1S/C26H38N4O5S.C14H28N2O2.C12H11FN2O3S/c1-25(2,3)35-24(31)30-17-20(16-26(30,4)5)12-9-13-28-22-14-21(15-23(29-22)36(27,32)33)34-18-19-10-7-6-8-11-19;1-13(2,3)18-12(17)16-10-11(7-6-8-15)9-14(16,4)5;13-11-6-10(7-12(15-11)19(14,16)17)18-8-9-4-2-1-3-5-9/h6-8,10-11,14-15,20H,9,12-13,16-18H2,1-5H3,(H,28,29)(H2,27,32,33);11H,6-10,15H2,1-5H3;1-7H,8H2,(H2,14,16,17)
• InChIKey: FLGFFENEPNDXTA-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 261.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.37
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-fluoro-4-phenylmethoxypyridine-2-sulfonamide?

The IUPAC name of tert-butyl 4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-fluoro-4-phenylmethoxypyridine-2-sulfonamide (CID 167567256) is tert-butyl 4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-fluoro-4-phenylmethoxypyridine-2-sulfonamide.

What is the SMILES notation for tert-butyl 4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-fluoro-4-phenylmethoxypyridine-2-sulfonamide?

The canonical SMILES for tert-butyl 4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-fluoro-4-phenylmethoxypyridine-2-sulfonamide is CC(C)(C)OC(=O)N1CC(CCCN)CC1(C)C.CC(C)(C)OC(=O)N1CC(CCCNc2cc(OCc3ccccc3)cc(S(N)(=O)=O)n2)CC1(C)C.NS(=O)(=O)c1cc(OCc2ccccc2)cc(F)n1.

What is the InChIKey of tert-butyl 4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-fluoro-4-phenylmethoxypyridine-2-sulfonamide?

The InChIKey is FLGFFENEPNDXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O5S.C14H28N2O2.C12H11FN2O3S/c1-25(2,3)35-24(31)30-17-20(16-26(30,4)5)12-9-13-28-22-14-21(15-23(29-22)36(27,32)33)34-18-19-10-7-6-8-11-19;1-13(2,3)18-12(17)16-10-11(7-6-8-15)9-14(16,4)5;13-11-6-10(7-12(15-11)19(14,16)17)18-8-9-4-2-1-3-5-9/h6-8,10-11,14-15,20H,9,12-13,16-18H2,1-5H3,(H,28,29)(H2,27,32,33);11H,6-10,15H2,1-5H3;1-7H,8H2,(H2,14,16,17).

What are the key properties of tert-butyl 4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-fluoro-4-phenylmethoxypyridine-2-sulfonamide?

tert-butyl 4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-fluoro-4-phenylmethoxypyridine-2-sulfonamide has a molecular weight of 1057.37 g/mol, XLogP of 8.74, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[3-[(4-phenylmethoxy-6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;6-fluoro-4-phenylmethoxypyridine-2-sulfonamide is sourced from PubChem (CID 167567256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).