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

C25H33FN2O8 — CID 168634895

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

dimethyl 3-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634895) has the molecular formula C25H33FN2O8 and a molecular weight of 508.54 g/mol. Its IUPAC name is dimethyl 3-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 3-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
• PubChem CID: 168634895
• Molecular Formula: C25H33FN2O8
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.22
• IUPAC Name: dimethyl 3-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)COC1
• InChI: InChI=1S/C25H33FN2O8/c1-25(2,3)36-24(31)27-10-8-16(9-11-27)13-35-20-7-6-17(12-19(20)26)28-15-34-14-18(22(29)32-4)21(28)23(30)33-5/h6-7,12,16H,8-11,13-15H2,1-5H3
• InChIKey: NSBYIDINZPJFTD-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 103.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
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-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?

The IUPAC name of dimethyl 3-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634895) is dimethyl 3-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

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

The canonical SMILES for dimethyl 3-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)COC1.

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

The InChIKey is NSBYIDINZPJFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O8/c1-25(2,3)36-24(31)27-10-8-16(9-11-27)13-35-20-7-6-17(12-19(20)26)28-15-34-14-18(22(29)32-4)21(28)23(30)33-5/h6-7,12,16H,8-11,13-15H2,1-5H3.

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

dimethyl 3-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 508.54 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3-[3-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).