Dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate

C₃₀H₄₆N₂O₇ — CID 163268026

About Dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate

Dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate (PubChem CID 163268026) has the molecular formula C₃₀H₄₆N₂O₇ and a molecular weight of 546.71 g/mol. Its IUPAC name is dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate.

Molecular Properties

• Compound Name: Dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate
• PubChem CID: 163268026
• Molecular Formula: C₃₀H₄₆N₂O₇
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.33
• IUPAC Name: dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate
• SMILES: CCc1c(OC2CC(N(CC3CCN(C(=O)OC(C)(C)C)CC3)C(C)C)C2)ccc(C(=O)OC)c1C(=O)OC
• InChI: InChI=1S/C30H46N2O7/c1-9-23-25(11-10-24(27(33)36-7)26(23)28(34)37-8)38-22-16-21(17-22)32(19(2)3)18-20-12-14-31(15-13-20)29(35)39-30(4,5)6/h10-11,19-22H,9,12-18H2,1-8H3
• InChIKey: UUDABPINPYKPSO-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 94.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
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-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate?

The IUPAC name of Dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate (CID 163268026) is dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate.

What is the SMILES notation for Dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate?

The canonical SMILES for Dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate is CCc1c(OC2CC(N(CC3CCN(C(=O)OC(C)(C)C)CC3)C(C)C)C2)ccc(C(=O)OC)c1C(=O)OC.

What is the InChIKey of Dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate?

The InChIKey is UUDABPINPYKPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O7/c1-9-23-25(11-10-24(27(33)36-7)26(23)28(34)37-8)38-22-16-21(17-22)32(19(2)3)18-20-12-14-31(15-13-20)29(35)39-30(4,5)6/h10-11,19-22H,9,12-18H2,1-8H3.

What are the key properties of Dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate?

Dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate has a molecular weight of 546.71 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate is sourced from PubChem (CID 163268026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163268026 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.