tert-butyl 2-chloro-6-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2,6-dichloropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-piperidin-1-ylpyridine-4-carboxylic acid;cyclohexane;2,6-dichloropyridine-4-carboxylic acid

C55H75Cl5N8O8 — CID 158605377

About tert-butyl 2-chloro-6-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2,6-dichloropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-piperidin-1-ylpyridine-4-carboxylic acid;cyclohexane;2,6-dichloropyridine-4-carboxylic acid

tert-butyl 2-chloro-6-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2,6-dichloropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-piperidin-1-ylpyridine-4-carboxylic acid;cyclohexane;2,6-dichloropyridine-4-carboxylic acid (PubChem CID 158605377) has the molecular formula C55H75Cl5N8O8 and a molecular weight of 1153.52 g/mol. Its IUPAC name is tert-butyl 2-chloro-6-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2,6-dichloropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-piperidin-1-ylpyridine-4-carboxylic acid;cyclohexane;2,6-dichloropyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 2-chloro-6-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2,6-dichloropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-piperidin-1-ylpyridine-4-carboxylic acid;cyclohexane;2,6-dichloropyridine-4-carboxylic acid
• PubChem CID: 158605377
• Molecular Formula: C55H75Cl5N8O8
• Molecular Weight: 1153.52 g/mol
• Exact Mass: 1150.42
• IUPAC Name: tert-butyl 2-chloro-6-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2,6-dichloropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-piperidin-1-ylpyridine-4-carboxylic acid;cyclohexane;2,6-dichloropyridine-4-carboxylic acid
• SMILES: C1CCCCC1.CC(C)(C)OC(=O)c1cc(Cl)nc(Cl)c1.CC(C)(C)OC(=O)c1cc(Cl)nc(NC2CCC2)c1.NC1CCC1.O=C(O)c1cc(Cl)nc(Cl)c1.O=C(O)c1cc(NC2CCC2)nc(N2CCCCC2)c1
• InChI: InChI=1S/C15H21N3O2.C14H19ClN2O2.C10H11Cl2NO2.C6H3Cl2NO2.C6H12.C4H9N/c19-15(20)11-9-13(16-12-5-4-6-12)17-14(10-11)18-7-2-1-3-8-18;1-14(2,3)19-13(18)9-7-11(15)17-12(8-9)16-10-5-4-6-10;1-10(2,3)15-9(14)6-4-7(11)13-8(12)5-6;7-4-1-3(6(10)11)2-5(8)9-4;1-2-4-6-5-3-1;5-4-2-1-3-4/h9-10,12H,1-8H2,(H,16,17)(H,19,20);7-8,10H,4-6H2,1-3H3,(H,16,17);4-5H,1-3H3;1-2H,(H,10,11);1-6H2;4H,1-3,5H2
• InChIKey: HWDQMLKBUYEYCD-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 232.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.52
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-6-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2,6-dichloropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-piperidin-1-ylpyridine-4-carboxylic acid;cyclohexane;2,6-dichloropyridine-4-carboxylic acid?

The IUPAC name of tert-butyl 2-chloro-6-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2,6-dichloropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-piperidin-1-ylpyridine-4-carboxylic acid;cyclohexane;2,6-dichloropyridine-4-carboxylic acid (CID 158605377) is tert-butyl 2-chloro-6-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2,6-dichloropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-piperidin-1-ylpyridine-4-carboxylic acid;cyclohexane;2,6-dichloropyridine-4-carboxylic acid.

What is the SMILES notation for tert-butyl 2-chloro-6-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2,6-dichloropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-piperidin-1-ylpyridine-4-carboxylic acid;cyclohexane;2,6-dichloropyridine-4-carboxylic acid?

The canonical SMILES for tert-butyl 2-chloro-6-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2,6-dichloropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-piperidin-1-ylpyridine-4-carboxylic acid;cyclohexane;2,6-dichloropyridine-4-carboxylic acid is C1CCCCC1.CC(C)(C)OC(=O)c1cc(Cl)nc(Cl)c1.CC(C)(C)OC(=O)c1cc(Cl)nc(NC2CCC2)c1.NC1CCC1.O=C(O)c1cc(Cl)nc(Cl)c1.O=C(O)c1cc(NC2CCC2)nc(N2CCCCC2)c1.

What is the InChIKey of tert-butyl 2-chloro-6-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2,6-dichloropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-piperidin-1-ylpyridine-4-carboxylic acid;cyclohexane;2,6-dichloropyridine-4-carboxylic acid?

The InChIKey is HWDQMLKBUYEYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2.C14H19ClN2O2.C10H11Cl2NO2.C6H3Cl2NO2.C6H12.C4H9N/c19-15(20)11-9-13(16-12-5-4-6-12)17-14(10-11)18-7-2-1-3-8-18;1-14(2,3)19-13(18)9-7-11(15)17-12(8-9)16-10-5-4-6-10;1-10(2,3)15-9(14)6-4-7(11)13-8(12)5-6;7-4-1-3(6(10)11)2-5(8)9-4;1-2-4-6-5-3-1;5-4-2-1-3-4/h9-10,12H,1-8H2,(H,16,17)(H,19,20);7-8,10H,4-6H2,1-3H3,(H,16,17);4-5H,1-3H3;1-2H,(H,10,11);1-6H2;4H,1-3,5H2.

What are the key properties of tert-butyl 2-chloro-6-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2,6-dichloropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-piperidin-1-ylpyridine-4-carboxylic acid;cyclohexane;2,6-dichloropyridine-4-carboxylic acid?

tert-butyl 2-chloro-6-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2,6-dichloropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-piperidin-1-ylpyridine-4-carboxylic acid;cyclohexane;2,6-dichloropyridine-4-carboxylic acid has a molecular weight of 1153.52 g/mol, XLogP of 14.66, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-chloro-6-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2,6-dichloropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-piperidin-1-ylpyridine-4-carboxylic acid;cyclohexane;2,6-dichloropyridine-4-carboxylic acid is sourced from PubChem (CID 158605377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).