methyl 2-[(1R,2S)-2-[(S)-(3-fluorophenyl)-isocyano-[1-(4-pyrrol-1-ylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]acetate

C29H36FN3O3 — CID 163953276

About methyl 2-[(1R,2S)-2-[(S)-(3-fluorophenyl)-isocyano-[1-(4-pyrrol-1-ylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]acetate

methyl 2-[(1R,2S)-2-[(S)-(3-fluorophenyl)-isocyano-[1-(4-pyrrol-1-ylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]acetate (PubChem CID 163953276) has the molecular formula C29H36FN3O3 and a molecular weight of 493.62 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-[(S)-(3-fluorophenyl)-isocyano-[1-(4-pyrrol-1-ylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,2S)-2-[(S)-(3-fluorophenyl)-isocyano-[1-(4-pyrrol-1-ylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]acetate
• PubChem CID: 163953276
• Molecular Formula: C29H36FN3O3
• Molecular Weight: 493.62 g/mol
• Exact Mass: 493.27
• IUPAC Name: methyl 2-[(1R,2S)-2-[(S)-(3-fluorophenyl)-isocyano-[1-(4-pyrrol-1-ylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]acetate
• SMILES: [C-]#[N+][C@@](c1cccc(F)c1)(C1CCN(C(=O)CCCn2cccc2)CC1)[C@H]1CCC[C@@H]1CC(=O)OC
• InChI: InChI=1S/C29H36FN3O3/c1-31-29(24-9-6-10-25(30)21-24,26-11-5-8-22(26)20-28(35)36-2)23-13-18-33(19-14-23)27(34)12-7-17-32-15-3-4-16-32/h3-4,6,9-10,15-16,21-23,26H,5,7-8,11-14,17-20H2,2H3/t22-,26+,29-/m1/s1
• InChIKey: SBEJCNHXYPPNMA-GNPWNAQMSA-N
• XLogP: 5.44
• TPSA: 55.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.62
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S)-2-[(S)-(3-fluorophenyl)-isocyano-[1-(4-pyrrol-1-ylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]acetate?

The IUPAC name of methyl 2-[(1R,2S)-2-[(S)-(3-fluorophenyl)-isocyano-[1-(4-pyrrol-1-ylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]acetate (CID 163953276) is methyl 2-[(1R,2S)-2-[(S)-(3-fluorophenyl)-isocyano-[1-(4-pyrrol-1-ylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]acetate.

What is the SMILES notation for methyl 2-[(1R,2S)-2-[(S)-(3-fluorophenyl)-isocyano-[1-(4-pyrrol-1-ylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]acetate?

The canonical SMILES for methyl 2-[(1R,2S)-2-[(S)-(3-fluorophenyl)-isocyano-[1-(4-pyrrol-1-ylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]acetate is [C-]#[N+][C@@](c1cccc(F)c1)(C1CCN(C(=O)CCCn2cccc2)CC1)[C@H]1CCC[C@@H]1CC(=O)OC.

What is the InChIKey of methyl 2-[(1R,2S)-2-[(S)-(3-fluorophenyl)-isocyano-[1-(4-pyrrol-1-ylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]acetate?

The InChIKey is SBEJCNHXYPPNMA-GNPWNAQMSA-N. The full InChI is InChI=1S/C29H36FN3O3/c1-31-29(24-9-6-10-25(30)21-24,26-11-5-8-22(26)20-28(35)36-2)23-13-18-33(19-14-23)27(34)12-7-17-32-15-3-4-16-32/h3-4,6,9-10,15-16,21-23,26H,5,7-8,11-14,17-20H2,2H3/t22-,26+,29-/m1/s1.

What are the key properties of methyl 2-[(1R,2S)-2-[(S)-(3-fluorophenyl)-isocyano-[1-(4-pyrrol-1-ylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]acetate?

methyl 2-[(1R,2S)-2-[(S)-(3-fluorophenyl)-isocyano-[1-(4-pyrrol-1-ylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]acetate has a molecular weight of 493.62 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,2S)-2-[(S)-(3-fluorophenyl)-isocyano-[1-(4-pyrrol-1-ylbutanoyl)piperidin-4-yl]methyl]cyclopentyl]acetate is sourced from PubChem (CID 163953276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).