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

C25H35N3O7 — CID 168633551

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

dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633551) has the molecular formula C25H35N3O7 and a molecular weight of 489.57 g/mol. Its IUPAC name is dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
• PubChem CID: 168633551
• Molecular Formula: C25H35N3O7
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.25
• IUPAC Name: dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2ccc(NCC3CCCN(C(=O)OC(C)(C)C)C3)cc2)COC1
• InChI: InChI=1S/C25H35N3O7/c1-25(2,3)35-24(31)27-12-6-7-17(14-27)13-26-18-8-10-19(11-9-18)28-16-34-15-20(22(29)32-4)21(28)23(30)33-5/h8-11,17,26H,6-7,12-16H2,1-5H3
• InChIKey: GROGUMCEQLUXNJ-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	3.14
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-3-yl]methylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?

The IUPAC name of dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633551) is dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]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-3-yl]methylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?

The canonical SMILES for dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(NCC3CCCN(C(=O)OC(C)(C)C)C3)cc2)COC1.

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

The InChIKey is GROGUMCEQLUXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O7/c1-25(2,3)35-24(31)27-12-6-7-17(14-27)13-26-18-8-10-19(11-9-18)28-16-34-15-20(22(29)32-4)21(28)23(30)33-5/h8-11,17,26H,6-7,12-16H2,1-5H3.

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

dimethyl 3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 489.57 g/mol, XLogP of 3.14, 6 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-3-yl]methylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).