ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate

C23H30N2O6 — CID 68942082

About ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate

ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate (PubChem CID 68942082) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
• PubChem CID: 68942082
• Molecular Formula: C23H30N2O6
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.21
• IUPAC Name: ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
• SMILES: CCOC(=O)c1cn2c3c(cc(CCCNC(=O)OC(C)(C)C)cc3c1=O)COC2C
• InChI: InChI=1S/C23H30N2O6/c1-6-29-21(27)18-12-25-14(2)30-13-16-10-15(11-17(19(16)25)20(18)26)8-7-9-24-22(28)31-23(3,4)5/h10-12,14H,6-9,13H2,1-5H3,(H,24,28)
• InChIKey: FVWDWJKOMAMMKZ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.50
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?

The IUPAC name of ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate (CID 68942082) is ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate.

What is the SMILES notation for ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?

The canonical SMILES for ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate is CCOC(=O)c1cn2c3c(cc(CCCNC(=O)OC(C)(C)C)cc3c1=O)COC2C.

What is the InChIKey of ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?

The InChIKey is FVWDWJKOMAMMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6/c1-6-29-21(27)18-12-25-14(2)30-13-16-10-15(11-17(19(16)25)20(18)26)8-7-9-24-22(28)31-23(3,4)5/h10-12,14H,6-9,13H2,1-5H3,(H,24,28).

What are the key properties of ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?

ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate has a molecular weight of 430.50 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-methyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate is sourced from PubChem (CID 68942082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).