1-(5-bromo-2-hydroxyphenyl)ethanone;tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate

C36H46Br2N2O9 — CID 157394082

About 1-(5-bromo-2-hydroxyphenyl)ethanone;tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate

1-(5-bromo-2-hydroxyphenyl)ethanone;tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate (PubChem CID 157394082) has the molecular formula C36H46Br2N2O9 and a molecular weight of 810.58 g/mol. Its IUPAC name is 1-(5-bromo-2-hydroxyphenyl)ethanone;tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 1-(5-bromo-2-hydroxyphenyl)ethanone;tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
• PubChem CID: 157394082
• Molecular Formula: C36H46Br2N2O9
• Molecular Weight: 810.58 g/mol
• Exact Mass: 808.16
• IUPAC Name: 1-(5-bromo-2-hydroxyphenyl)ethanone;tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
• SMILES: CC(=O)c1cc(Br)ccc1O.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(Br)ccc1O2
• InChI: InChI=1S/C18H22BrNO4.C10H17NO3.C8H7BrO2/c1-17(2,3)24-16(22)20-8-6-18(7-9-20)11-14(21)13-10-12(19)4-5-15(13)23-18;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-5(10)7-4-6(9)2-3-8(7)11/h4-5,10H,6-9,11H2,1-3H3;4-7H2,1-3H3;2-4,11H,1H3
• InChIKey: BMJAQEZUJQRVPI-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 139.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.58
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-hydroxyphenyl)ethanone;tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate?

The IUPAC name of 1-(5-bromo-2-hydroxyphenyl)ethanone;tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate (CID 157394082) is 1-(5-bromo-2-hydroxyphenyl)ethanone;tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate.

What is the SMILES notation for 1-(5-bromo-2-hydroxyphenyl)ethanone;tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate?

The canonical SMILES for 1-(5-bromo-2-hydroxyphenyl)ethanone;tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate is CC(=O)c1cc(Br)ccc1O.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1cc(Br)ccc1O2.

What is the InChIKey of 1-(5-bromo-2-hydroxyphenyl)ethanone;tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate?

The InChIKey is BMJAQEZUJQRVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO4.C10H17NO3.C8H7BrO2/c1-17(2,3)24-16(22)20-8-6-18(7-9-20)11-14(21)13-10-12(19)4-5-15(13)23-18;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-5(10)7-4-6(9)2-3-8(7)11/h4-5,10H,6-9,11H2,1-3H3;4-7H2,1-3H3;2-4,11H,1H3.

What are the key properties of 1-(5-bromo-2-hydroxyphenyl)ethanone;tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate?

1-(5-bromo-2-hydroxyphenyl)ethanone;tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate has a molecular weight of 810.58 g/mol, XLogP of 8.13, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-2-hydroxyphenyl)ethanone;tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 157394082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).