methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxo-3H-pyrrolo[3,4-b]indolizine-6-carboxylate

C20H25N3O5 — CID 102143209

About methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxo-3H-pyrrolo[3,4-b]indolizine-6-carboxylate

methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxo-3H-pyrrolo[3,4-b]indolizine-6-carboxylate (PubChem CID 102143209) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxo-3H-pyrrolo[3,4-b]indolizine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxo-3H-pyrrolo[3,4-b]indolizine-6-carboxylate
• PubChem CID: 102143209
• Molecular Formula: C20H25N3O5
• Molecular Weight: 387.44 g/mol
• Exact Mass: 387.18
• IUPAC Name: methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxo-3H-pyrrolo[3,4-b]indolizine-6-carboxylate
• SMILES: COC(=O)c1ccn2c3c(cc2c1)CN(CCCNC(=O)OC(C)(C)C)C3=O
• InChI: InChI=1S/C20H25N3O5/c1-20(2,3)28-19(26)21-7-5-8-22-12-14-11-15-10-13(18(25)27-4)6-9-23(15)16(14)17(22)24/h6,9-11H,5,7-8,12H2,1-4H3,(H,21,26)
• InChIKey: MZGFGLYLOCIWTO-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.44
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxo-3H-pyrrolo[3,4-b]indolizine-6-carboxylate?

The IUPAC name of methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxo-3H-pyrrolo[3,4-b]indolizine-6-carboxylate (CID 102143209) is methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxo-3H-pyrrolo[3,4-b]indolizine-6-carboxylate.

What is the SMILES notation for methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxo-3H-pyrrolo[3,4-b]indolizine-6-carboxylate?

The canonical SMILES for methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxo-3H-pyrrolo[3,4-b]indolizine-6-carboxylate is COC(=O)c1ccn2c3c(cc2c1)CN(CCCNC(=O)OC(C)(C)C)C3=O.

What is the InChIKey of methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxo-3H-pyrrolo[3,4-b]indolizine-6-carboxylate?

The InChIKey is MZGFGLYLOCIWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-20(2,3)28-19(26)21-7-5-8-22-12-14-11-15-10-13(18(25)27-4)6-9-23(15)16(14)17(22)24/h6,9-11H,5,7-8,12H2,1-4H3,(H,21,26).

What are the key properties of methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxo-3H-pyrrolo[3,4-b]indolizine-6-carboxylate?

methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxo-3H-pyrrolo[3,4-b]indolizine-6-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-oxo-3H-pyrrolo[3,4-b]indolizine-6-carboxylate is sourced from PubChem (CID 102143209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).