tert-butyl N-[(2-bromothiophen-3-yl)methyl]carbamate;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid

C20H30BBrN2O6S2 — CID 161489889

About tert-butyl N-[(2-bromothiophen-3-yl)methyl]carbamate;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid

tert-butyl N-[(2-bromothiophen-3-yl)methyl]carbamate;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid (PubChem CID 161489889) has the molecular formula C20H30BBrN2O6S2 and a molecular weight of 549.32 g/mol. Its IUPAC name is tert-butyl N-[(2-bromothiophen-3-yl)methyl]carbamate;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid.

Molecular Properties

• Compound Name: tert-butyl N-[(2-bromothiophen-3-yl)methyl]carbamate;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid
• PubChem CID: 161489889
• Molecular Formula: C20H30BBrN2O6S2
• Molecular Weight: 549.32 g/mol
• Exact Mass: 548.08
• IUPAC Name: tert-butyl N-[(2-bromothiophen-3-yl)methyl]carbamate;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid
• SMILES: CC(C)(C)OC(=O)NCc1ccsc1B(O)O.CC(C)(C)OC(=O)NCc1ccsc1Br
• InChI: InChI=1S/C10H16BNO4S.C10H14BrNO2S/c1-10(2,3)16-9(13)12-6-7-4-5-17-8(7)11(14)15;1-10(2,3)14-9(13)12-6-7-4-5-15-8(7)11/h4-5,14-15H,6H2,1-3H3,(H,12,13);4-5H,6H2,1-3H3,(H,12,13)
• InChIKey: WFLSLZSBKGWQJJ-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.32
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-bromothiophen-3-yl)methyl]carbamate;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid?

The IUPAC name of tert-butyl N-[(2-bromothiophen-3-yl)methyl]carbamate;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid (CID 161489889) is tert-butyl N-[(2-bromothiophen-3-yl)methyl]carbamate;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid.

What is the SMILES notation for tert-butyl N-[(2-bromothiophen-3-yl)methyl]carbamate;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid?

The canonical SMILES for tert-butyl N-[(2-bromothiophen-3-yl)methyl]carbamate;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid is CC(C)(C)OC(=O)NCc1ccsc1B(O)O.CC(C)(C)OC(=O)NCc1ccsc1Br.

What is the InChIKey of tert-butyl N-[(2-bromothiophen-3-yl)methyl]carbamate;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid?

The InChIKey is WFLSLZSBKGWQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BNO4S.C10H14BrNO2S/c1-10(2,3)16-9(13)12-6-7-4-5-17-8(7)11(14)15;1-10(2,3)14-9(13)12-6-7-4-5-15-8(7)11/h4-5,14-15H,6H2,1-3H3,(H,12,13);4-5H,6H2,1-3H3,(H,12,13).

What are the key properties of tert-butyl N-[(2-bromothiophen-3-yl)methyl]carbamate;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid?

tert-butyl N-[(2-bromothiophen-3-yl)methyl]carbamate;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid has a molecular weight of 549.32 g/mol, XLogP of 3.99, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-bromothiophen-3-yl)methyl]carbamate;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]boronic acid is sourced from PubChem (CID 161489889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).