5-bromo-6-chloropyridine-3-carboxylic acid;tert-butyl (3S)-4-(5-bromo-6-chloropyridine-3-carbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate

C32H44Br2Cl2N6O7 — CID 159017374

About 5-bromo-6-chloropyridine-3-carboxylic acid;tert-butyl (3S)-4-(5-bromo-6-chloropyridine-3-carbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate

5-bromo-6-chloropyridine-3-carboxylic acid;tert-butyl (3S)-4-(5-bromo-6-chloropyridine-3-carbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate (PubChem CID 159017374) has the molecular formula C32H44Br2Cl2N6O7 and a molecular weight of 855.45 g/mol. Its IUPAC name is 5-bromo-6-chloropyridine-3-carboxylic acid;tert-butyl (3S)-4-(5-bromo-6-chloropyridine-3-carbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: 5-bromo-6-chloropyridine-3-carboxylic acid;tert-butyl (3S)-4-(5-bromo-6-chloropyridine-3-carbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate
• PubChem CID: 159017374
• Molecular Formula: C32H44Br2Cl2N6O7
• Molecular Weight: 855.45 g/mol
• Exact Mass: 852.10
• IUPAC Name: 5-bromo-6-chloropyridine-3-carboxylic acid;tert-butyl (3S)-4-(5-bromo-6-chloropyridine-3-carbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate
• SMILES: C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1cnc(Cl)c(Br)c1.O=C(O)c1cnc(Cl)c(Br)c1
• InChI: InChI=1S/C16H21BrClN3O3.C10H20N2O2.C6H3BrClNO2/c1-10-9-20(15(23)24-16(2,3)4)5-6-21(10)14(22)11-7-12(17)13(18)19-8-11;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;7-4-1-3(6(10)11)2-9-5(4)8/h7-8,10H,5-6,9H2,1-4H3;8,11H,5-7H2,1-4H3;1-2H,(H,10,11)/t10-;8-;/m00./s1
• InChIKey: JTGLGWAOTXXHNU-MOEBAOIMSA-N
• XLogP: 6.99
• TPSA: 154.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.45
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloropyridine-3-carboxylic acid;tert-butyl (3S)-4-(5-bromo-6-chloropyridine-3-carbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate?

The IUPAC name of 5-bromo-6-chloropyridine-3-carboxylic acid;tert-butyl (3S)-4-(5-bromo-6-chloropyridine-3-carbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate (CID 159017374) is 5-bromo-6-chloropyridine-3-carboxylic acid;tert-butyl (3S)-4-(5-bromo-6-chloropyridine-3-carbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for 5-bromo-6-chloropyridine-3-carboxylic acid;tert-butyl (3S)-4-(5-bromo-6-chloropyridine-3-carbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate?

The canonical SMILES for 5-bromo-6-chloropyridine-3-carboxylic acid;tert-butyl (3S)-4-(5-bromo-6-chloropyridine-3-carbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1cnc(Cl)c(Br)c1.O=C(O)c1cnc(Cl)c(Br)c1.

What is the InChIKey of 5-bromo-6-chloropyridine-3-carboxylic acid;tert-butyl (3S)-4-(5-bromo-6-chloropyridine-3-carbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate?

The InChIKey is JTGLGWAOTXXHNU-MOEBAOIMSA-N. The full InChI is InChI=1S/C16H21BrClN3O3.C10H20N2O2.C6H3BrClNO2/c1-10-9-20(15(23)24-16(2,3)4)5-6-21(10)14(22)11-7-12(17)13(18)19-8-11;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;7-4-1-3(6(10)11)2-9-5(4)8/h7-8,10H,5-6,9H2,1-4H3;8,11H,5-7H2,1-4H3;1-2H,(H,10,11)/t10-;8-;/m00./s1.

What are the key properties of 5-bromo-6-chloropyridine-3-carboxylic acid;tert-butyl (3S)-4-(5-bromo-6-chloropyridine-3-carbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate?

5-bromo-6-chloropyridine-3-carboxylic acid;tert-butyl (3S)-4-(5-bromo-6-chloropyridine-3-carbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate has a molecular weight of 855.45 g/mol, XLogP of 6.99, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-6-chloropyridine-3-carboxylic acid;tert-butyl (3S)-4-(5-bromo-6-chloropyridine-3-carbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 159017374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).