tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;2-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;hydrobromide

C22H29Br2N3O3S — CID 159717352

About tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;2-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;hydrobromide

tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;2-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;hydrobromide (PubChem CID 159717352) has the molecular formula C22H29Br2N3O3S and a molecular weight of 575.37 g/mol. Its IUPAC name is tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;2-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;hydrobromide.

Molecular Properties

• Compound Name: tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;2-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;hydrobromide
• PubChem CID: 159717352
• Molecular Formula: C22H29Br2N3O3S
• Molecular Weight: 575.37 g/mol
• Exact Mass: 573.03
• IUPAC Name: tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;2-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;hydrobromide
• SMILES: Br.CC(C)(C)OC(=O)N1CCC(=O)C(Br)C1.c1ccc(-c2nc3c(s2)CNCC3)cc1
• InChI: InChI=1S/C12H12N2S.C10H16BrNO3.BrH/c1-2-4-9(5-3-1)12-14-10-6-7-13-8-11(10)15-12;1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12;/h1-5,13H,6-8H2;7H,4-6H2,1-3H3;1H
• InChIKey: KYZUWDYWTGVNFE-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.37
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;2-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;hydrobromide?

The IUPAC name of tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;2-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;hydrobromide (CID 159717352) is tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;2-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;hydrobromide.

What is the SMILES notation for tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;2-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;hydrobromide?

The canonical SMILES for tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;2-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;hydrobromide is Br.CC(C)(C)OC(=O)N1CCC(=O)C(Br)C1.c1ccc(-c2nc3c(s2)CNCC3)cc1.

What is the InChIKey of tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;2-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;hydrobromide?

The InChIKey is KYZUWDYWTGVNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S.C10H16BrNO3.BrH/c1-2-4-9(5-3-1)12-14-10-6-7-13-8-11(10)15-12;1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12;/h1-5,13H,6-8H2;7H,4-6H2,1-3H3;1H.

What are the key properties of tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;2-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;hydrobromide?

tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;2-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;hydrobromide has a molecular weight of 575.37 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;2-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;hydrobromide is sourced from PubChem (CID 159717352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).