dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-naphthalen-2-ylethyl]propanedioate

C35H36N2O5 — CID 177392861

About dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-naphthalen-2-ylethyl]propanedioate

dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-naphthalen-2-ylethyl]propanedioate (PubChem CID 177392861) has the molecular formula C35H36N2O5 and a molecular weight of 564.68 g/mol. Its IUPAC name is dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-naphthalen-2-ylethyl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-naphthalen-2-ylethyl]propanedioate
• PubChem CID: 177392861
• Molecular Formula: C35H36N2O5
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.26
• IUPAC Name: dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-naphthalen-2-ylethyl]propanedioate
• SMILES: COC(=O)C(C(=O)OC)[C@H](/C=N/N1CCC[C@H]1COC(c1ccccc1)c1ccccc1)c1ccc2ccccc2c1
• InChI: InChI=1S/C35H36N2O5/c1-40-34(38)32(35(39)41-2)31(29-20-19-25-12-9-10-17-28(25)22-29)23-36-37-21-11-18-30(37)24-42-33(26-13-5-3-6-14-26)27-15-7-4-8-16-27/h3-10,12-17,19-20,22-23,30-33H,11,18,21,24H2,1-2H3/b36-23+/t30-,31+/m0/s1
• InChIKey: BXJLQSOBPLIIPK-NFJBSLQISA-N
• XLogP: 6.14
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-naphthalen-2-ylethyl]propanedioate?

The IUPAC name of dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-naphthalen-2-ylethyl]propanedioate (CID 177392861) is dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-naphthalen-2-ylethyl]propanedioate.

What is the SMILES notation for dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-naphthalen-2-ylethyl]propanedioate?

The canonical SMILES for dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-naphthalen-2-ylethyl]propanedioate is COC(=O)C(C(=O)OC)[C@H](/C=N/N1CCC[C@H]1COC(c1ccccc1)c1ccccc1)c1ccc2ccccc2c1.

What is the InChIKey of dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-naphthalen-2-ylethyl]propanedioate?

The InChIKey is BXJLQSOBPLIIPK-NFJBSLQISA-N. The full InChI is InChI=1S/C35H36N2O5/c1-40-34(38)32(35(39)41-2)31(29-20-19-25-12-9-10-17-28(25)22-29)23-36-37-21-11-18-30(37)24-42-33(26-13-5-3-6-14-26)27-15-7-4-8-16-27/h3-10,12-17,19-20,22-23,30-33H,11,18,21,24H2,1-2H3/b36-23+/t30-,31+/m0/s1.

What are the key properties of dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-naphthalen-2-ylethyl]propanedioate?

dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-naphthalen-2-ylethyl]propanedioate has a molecular weight of 564.68 g/mol, XLogP of 6.14, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-naphthalen-2-ylethyl]propanedioate is sourced from PubChem (CID 177392861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).