dimethyl 3-[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C19H23BrN2O7 — CID 168635394

About dimethyl 3-[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635394) has the molecular formula C19H23BrN2O7 and a molecular weight of 471.30 g/mol. Its IUPAC name is dimethyl 3-[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 3-[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
• PubChem CID: 168635394
• Molecular Formula: C19H23BrN2O7
• Molecular Weight: 471.30 g/mol
• Exact Mass: 470.07
• IUPAC Name: dimethyl 3-[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2cc(NC(=O)OC(C)(C)C)ccc2Br)COC1
• InChI: InChI=1S/C19H23BrN2O7/c1-19(2,3)29-18(25)21-11-6-7-13(20)14(8-11)22-10-28-9-12(16(23)26-4)15(22)17(24)27-5/h6-8H,9-10H2,1-5H3,(H,21,25)
• InChIKey: WAQITPVWUJBGPZ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.30
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?

The IUPAC name of dimethyl 3-[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635394) is dimethyl 3-[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

What is the SMILES notation for dimethyl 3-[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?

The canonical SMILES for dimethyl 3-[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(NC(=O)OC(C)(C)C)ccc2Br)COC1.

What is the InChIKey of dimethyl 3-[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?

The InChIKey is WAQITPVWUJBGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O7/c1-19(2,3)29-18(25)21-11-6-7-13(20)14(8-11)22-10-28-9-12(16(23)26-4)15(22)17(24)27-5/h6-8H,9-10H2,1-5H3,(H,21,25).

What are the key properties of dimethyl 3-[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?

dimethyl 3-[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 471.30 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3-[2-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).