tert-butyl (4S)-4-[3-amino-3-(6-bromo-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;2,6-dibromopyridine

C65H105Br4N9O8S2 — CID 167684511

IUPACtert-butyl (4S)-4-[3-amino-3-(6-bromo-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;2,6-dibromopyridine
SMILESBrc1cccc(Br)n1.CC(C)(C)OC(=O)N1C[C@@H](CCC(N)c2cccc(Br)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(NS(=O)C(C)(C)C)c2cccc(Br)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC=NS(=O)C(C)(C)C)CC1(C)C
InChIInChI=1S/C23H38BrN3O3S.C19H30BrN3O2.C18H34N2O3S.C5H3Br2N/c1-21(2,3)30-20(28)27-15-16(14-23(27,7)8)12-13-18(26-31(29)22(4,5)6)17-10-9-11-19(24)25-17;1-18(2,3)25-17(24)23-12-13(11-19(23,4)5)9-10-14(21)15-7-6-8-16(20)22-15;1-16(2,3)23-15(21)20-13-14(12-18(20,7)8)10-9-11-19-24(22)17(4,5)6;6-4-2-1-3-5(7)8-4/h9-11,16,18,26H,12-15H2,1-8H3;6-8,13-14H,9-12,21H2,1-5H3;11,14H,9-10,12-13H2,1-8H3;1-3H/t16-,18?,31?;13-,14?;14-,24?;/m000./s1
InChIKeyWAEHGSVCKCMZFD-LQKZXLSWSA-N
MW1524.36 g/mol
LogP17.35
Rot. Bonds14

About tert-butyl (4S)-4-[3-amino-3-(6-bromo-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;2,6-dibromopyridine

tert-butyl (4S)-4-[3-amino-3-(6-bromo-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;2,6-dibromopyridine (PubChem CID 167684511) has the molecular formula C65H105Br4N9O8S2 and a molecular weight of 1524.36 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-amino-3-(6-bromo-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;2,6-dibromopyridine.

Molecular Properties

Compound Nametert-butyl (4S)-4-[3-amino-3-(6-bromo-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;2,6-dibromopyridine
PubChem CID167684511
Molecular FormulaC65H105Br4N9O8S2
Molecular Weight1524.36 g/mol
Exact Mass1519.43
IUPAC Nametert-butyl (4S)-4-[3-amino-3-(6-bromo-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;2,6-dibromopyridine
SMILESBrc1cccc(Br)n1.CC(C)(C)OC(=O)N1C[C@@H](CCC(N)c2cccc(Br)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(NS(=O)C(C)(C)C)c2cccc(Br)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC=NS(=O)C(C)(C)C)CC1(C)C
InChIInChI=1S/C23H38BrN3O3S.C19H30BrN3O2.C18H34N2O3S.C5H3Br2N/c1-21(2,3)30-20(28)27-15-16(14-23(27,7)8)12-13-18(26-31(29)22(4,5)6)17-10-9-11-19(24)25-17;1-18(2,3)25-17(24)23-12-13(11-19(23,4)5)9-10-14(21)15-7-6-8-16(20)22-15;1-16(2,3)23-15(21)20-13-14(12-18(20,7)8)10-9-11-19-24(22)17(4,5)6;6-4-2-1-3-5(7)8-4/h9-11,16,18,26H,12-15H2,1-8H3;6-8,13-14H,9-12,21H2,1-5H3;11,14H,9-10,12-13H2,1-8H3;1-3H/t16-,18?,31?;13-,14?;14-,24?;/m000./s1
InChIKeyWAEHGSVCKCMZFD-LQKZXLSWSA-N
XLogP17.35
TPSA211.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001524.36
LogP ≤ 517.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl (4S)-4-[3-amino-3-(6-bromo-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;2,6-dibromopyridine with MolForge

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Related Compounds

2-bromo-6-(trifluoromethyl)pyridine;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 167601094
tert-butyl (4S)-4-[3-[[(S)-tert-butylsulfinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 156639202
tert-butyl (4S)-4-[3-amino-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 167605202
2-bromo-4-tert-butylpyridine;tert-butyl (4S)-4-[3-amino-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;4-tert-butyl-2-chloropyridine;4-tert-butyl-1-oxidopyridin-1-ium;4-tert-butylpyridine;6-fluoropyridine-2-sulfonamide
CID 167591421
2-bromo-5-tert-butylpyridine;tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl (4S)-4-[3-(5-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl N-(5-tert-butyl-2-pyridinyl)carbamate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;5-tert-butylpyridin-2-amine
CID 167623617
tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide
CID 167641654
CID 156639620
CID 156639620
tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 139416333
tert-butyl 2,2-dimethyl-4-propylpyrrolidine-1-carboxylate
CID 153335647
tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate
CID 156623703
tert-butyl (4S)-4-(2-aminoethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416435
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-amino-3-(6-bromo-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;2,6-dibromopyridine?
The IUPAC name of tert-butyl (4S)-4-[3-amino-3-(6-bromo-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;2,6-dibromopyridine (CID 167684511) is tert-butyl (4S)-4-[3-amino-3-(6-bromo-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;2,6-dibromopyridine.
What is the SMILES notation for tert-butyl (4S)-4-[3-amino-3-(6-bromo-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;2,6-dibromopyridine?
The canonical SMILES for tert-butyl (4S)-4-[3-amino-3-(6-bromo-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;2,6-dibromopyridine is Brc1cccc(Br)n1.CC(C)(C)OC(=O)N1C[C@@H](CCC(N)c2cccc(Br)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(NS(=O)C(C)(C)C)c2cccc(Br)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC=NS(=O)C(C)(C)C)CC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[3-amino-3-(6-bromo-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;2,6-dibromopyridine?
The InChIKey is WAEHGSVCKCMZFD-LQKZXLSWSA-N. The full InChI is InChI=1S/C23H38BrN3O3S.C19H30BrN3O2.C18H34N2O3S.C5H3Br2N/c1-21(2,3)30-20(28)27-15-16(14-23(27,7)8)12-13-18(26-31(29)22(4,5)6)17-10-9-11-19(24)25-17;1-18(2,3)25-17(24)23-12-13(11-19(23,4)5)9-10-14(21)15-7-6-8-16(20)22-15;1-16(2,3)23-15(21)20-13-14(12-18(20,7)8)10-9-11-19-24(22)17(4,5)6;6-4-2-1-3-5(7)8-4/h9-11,16,18,26H,12-15H2,1-8H3;6-8,13-14H,9-12,21H2,1-5H3;11,14H,9-10,12-13H2,1-8H3;1-3H/t16-,18?,31?;13-,14?;14-,24?;/m000./s1.
What are the key properties of tert-butyl (4S)-4-[3-amino-3-(6-bromo-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;2,6-dibromopyridine?
tert-butyl (4S)-4-[3-amino-3-(6-bromo-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;2,6-dibromopyridine has a molecular weight of 1524.36 g/mol, XLogP of 17.35, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[3-amino-3-(6-bromo-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;2,6-dibromopyridine is sourced from PubChem (CID 167684511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).