dimethyl 2-[6'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate

C26H34N2O8 — CID 167400567

About dimethyl 2-[6'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate

dimethyl 2-[6'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate (PubChem CID 167400567) has the molecular formula C26H34N2O8 and a molecular weight of 502.56 g/mol. Its IUPAC name is dimethyl 2-[6'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[6'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate
• PubChem CID: 167400567
• Molecular Formula: C26H34N2O8
• Molecular Weight: 502.56 g/mol
• Exact Mass: 502.23
• IUPAC Name: dimethyl 2-[6'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate
• SMILES: COC(=O)CCC(C(=O)OC)N1C(=O)c2ccc(OC3CC(NC(=O)OC(C)(C)C)C3)cc2C12CC2
• InChI: InChI=1S/C26H34N2O8/c1-25(2,3)36-24(32)27-15-12-17(13-15)35-16-6-7-18-19(14-16)26(10-11-26)28(22(18)30)20(23(31)34-5)8-9-21(29)33-4/h6-7,14-15,17,20H,8-13H2,1-5H3,(H,27,32)
• InChIKey: IUVOVXROMMCDPS-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.56
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
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 2-[6'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate?

The IUPAC name of dimethyl 2-[6'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate (CID 167400567) is dimethyl 2-[6'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate.

What is the SMILES notation for dimethyl 2-[6'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate?

The canonical SMILES for dimethyl 2-[6'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate is COC(=O)CCC(C(=O)OC)N1C(=O)c2ccc(OC3CC(NC(=O)OC(C)(C)C)C3)cc2C12CC2.

What is the InChIKey of dimethyl 2-[6'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate?

The InChIKey is IUVOVXROMMCDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O8/c1-25(2,3)36-24(32)27-15-12-17(13-15)35-16-6-7-18-19(14-16)26(10-11-26)28(22(18)30)20(23(31)34-5)8-9-21(29)33-4/h6-7,14-15,17,20H,8-13H2,1-5H3,(H,27,32).

What are the key properties of dimethyl 2-[6'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate?

dimethyl 2-[6'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate has a molecular weight of 502.56 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[6'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]pentanedioate is sourced from PubChem (CID 167400567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).