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

C48H69FN8O8S2 — CID 167569004

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

tert-butyl (4S)-4-(2-amino-2-phenylethyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[2-phenyl-2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide (PubChem CID 167569004) has the molecular formula C48H69FN8O8S2 and a molecular weight of 969.26 g/mol. Its IUPAC name is tert-butyl (4S)-4-(2-amino-2-phenylethyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[2-phenyl-2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-(2-amino-2-phenylethyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[2-phenyl-2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide
• PubChem CID: 167569004
• Molecular Formula: C48H69FN8O8S2
• Molecular Weight: 969.26 g/mol
• Exact Mass: 968.47
• IUPAC Name: tert-butyl (4S)-4-(2-amino-2-phenylethyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[2-phenyl-2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](CC(N)c2ccccc2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CC(Nc2cccc(S(N)(=O)=O)n2)c2ccccc2)CC1(C)C.NS(=O)(=O)c1cccc(F)n1
• InChI: InChI=1S/C24H34N4O4S.C19H30N2O2.C5H5FN2O2S/c1-23(2,3)32-22(29)28-16-17(15-24(28,4)5)14-19(18-10-7-6-8-11-18)26-20-12-9-13-21(27-20)33(25,30)31;1-18(2,3)23-17(22)21-13-14(12-19(21,4)5)11-16(20)15-9-7-6-8-10-15;6-4-2-1-3-5(8-4)11(7,9)10/h6-13,17,19H,14-16H2,1-5H3,(H,26,27)(H2,25,30,31);6-10,14,16H,11-13,20H2,1-5H3;1-3H,(H2,7,9,10)/t17-,19?;14-,16?;/m00./s1
• InChIKey: FQOZTGBHJHFMME-LXBNFQJWSA-N
• XLogP: 8.29
• TPSA: 243.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.26
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (4S)-4-(2-amino-2-phenylethyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[2-phenyl-2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide (CID 167569004) is tert-butyl (4S)-4-(2-amino-2-phenylethyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[2-phenyl-2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide.

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

The canonical SMILES for tert-butyl (4S)-4-(2-amino-2-phenylethyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[2-phenyl-2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide is CC(C)(C)OC(=O)N1C[C@@H](CC(N)c2ccccc2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CC(Nc2cccc(S(N)(=O)=O)n2)c2ccccc2)CC1(C)C.NS(=O)(=O)c1cccc(F)n1.

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

The InChIKey is FQOZTGBHJHFMME-LXBNFQJWSA-N. The full InChI is InChI=1S/C24H34N4O4S.C19H30N2O2.C5H5FN2O2S/c1-23(2,3)32-22(29)28-16-17(15-24(28,4)5)14-19(18-10-7-6-8-11-18)26-20-12-9-13-21(27-20)33(25,30)31;1-18(2,3)23-17(22)21-13-14(12-19(21,4)5)11-16(20)15-9-7-6-8-10-15;6-4-2-1-3-5(8-4)11(7,9)10/h6-13,17,19H,14-16H2,1-5H3,(H,26,27)(H2,25,30,31);6-10,14,16H,11-13,20H2,1-5H3;1-3H,(H2,7,9,10)/t17-,19?;14-,16?;/m00./s1.

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

tert-butyl (4S)-4-(2-amino-2-phenylethyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[2-phenyl-2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide has a molecular weight of 969.26 g/mol, XLogP of 8.29, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-(2-amino-2-phenylethyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[2-phenyl-2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate;6-fluoropyridine-2-sulfonamide is sourced from PubChem (CID 167569004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).