dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C24H33N3O7 — CID 168634249

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

dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634249) has the molecular formula C24H33N3O7 and a molecular weight of 475.54 g/mol. Its IUPAC name is dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
• PubChem CID: 168634249
• Molecular Formula: C24H33N3O7
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.23
• IUPAC Name: dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2ccc(NC3CCN(C(=O)OC(C)(C)C)CC3)cc2)COC1
• InChI: InChI=1S/C24H33N3O7/c1-24(2,3)34-23(30)26-12-10-17(11-13-26)25-16-6-8-18(9-7-16)27-15-33-14-19(21(28)31-4)20(27)22(29)32-5/h6-9,17,25H,10-15H2,1-5H3
• InChIKey: MDJXETQUOFMTNM-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634249) is dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

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

The canonical SMILES for dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(NC3CCN(C(=O)OC(C)(C)C)CC3)cc2)COC1.

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

The InChIKey is MDJXETQUOFMTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O7/c1-24(2,3)34-23(30)26-12-10-17(11-13-26)25-16-6-8-18(9-7-16)27-15-33-14-19(21(28)31-4)20(27)22(29)32-5/h6-9,17,25H,10-15H2,1-5H3.

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

dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 475.54 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).