dimethyl 4-[bromo-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-5-fluorobenzene-1,2-dicarboxylate

C21H27BrFNO7 — CID 169103706

About dimethyl 4-[bromo-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-5-fluorobenzene-1,2-dicarboxylate

dimethyl 4-[bromo-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-5-fluorobenzene-1,2-dicarboxylate (PubChem CID 169103706) has the molecular formula C21H27BrFNO7 and a molecular weight of 504.35 g/mol. Its IUPAC name is dimethyl 4-[bromo-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-5-fluorobenzene-1,2-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 4-[bromo-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-5-fluorobenzene-1,2-dicarboxylate
• PubChem CID: 169103706
• Molecular Formula: C21H27BrFNO7
• Molecular Weight: 504.35 g/mol
• Exact Mass: 503.10
• IUPAC Name: dimethyl 4-[bromo-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-5-fluorobenzene-1,2-dicarboxylate
• SMILES: COC(=O)c1cc(F)c(C(Br)C2(O)CCN(C(=O)OC(C)(C)C)CC2)cc1C(=O)OC
• InChI: InChI=1S/C21H27BrFNO7/c1-20(2,3)31-19(27)24-8-6-21(28,7-9-24)16(22)14-10-12(17(25)29-4)13(11-15(14)23)18(26)30-5/h10-11,16,28H,6-9H2,1-5H3
• InChIKey: WZGJIDABCVJBQH-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.35
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[bromo-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-5-fluorobenzene-1,2-dicarboxylate?

The IUPAC name of dimethyl 4-[bromo-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-5-fluorobenzene-1,2-dicarboxylate (CID 169103706) is dimethyl 4-[bromo-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-5-fluorobenzene-1,2-dicarboxylate.

What is the SMILES notation for dimethyl 4-[bromo-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-5-fluorobenzene-1,2-dicarboxylate?

The canonical SMILES for dimethyl 4-[bromo-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-5-fluorobenzene-1,2-dicarboxylate is COC(=O)c1cc(F)c(C(Br)C2(O)CCN(C(=O)OC(C)(C)C)CC2)cc1C(=O)OC.

What is the InChIKey of dimethyl 4-[bromo-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-5-fluorobenzene-1,2-dicarboxylate?

The InChIKey is WZGJIDABCVJBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrFNO7/c1-20(2,3)31-19(27)24-8-6-21(28,7-9-24)16(22)14-10-12(17(25)29-4)13(11-15(14)23)18(26)30-5/h10-11,16,28H,6-9H2,1-5H3.

What are the key properties of dimethyl 4-[bromo-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-5-fluorobenzene-1,2-dicarboxylate?

dimethyl 4-[bromo-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-5-fluorobenzene-1,2-dicarboxylate has a molecular weight of 504.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 4-[bromo-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-5-fluorobenzene-1,2-dicarboxylate is sourced from PubChem (CID 169103706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).