methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1R,4S)-4-[(2,2-diphenylacetyl)amino]cyclopent-2-en-1-yl]acetate

C28H25ClFNO3 — CID 93313875

About methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1R,4S)-4-[(2,2-diphenylacetyl)amino]cyclopent-2-en-1-yl]acetate

methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1R,4S)-4-[(2,2-diphenylacetyl)amino]cyclopent-2-en-1-yl]acetate (PubChem CID 93313875) has the molecular formula C28H25ClFNO3 and a molecular weight of 477.96 g/mol. Its IUPAC name is methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1R,4S)-4-[(2,2-diphenylacetyl)amino]cyclopent-2-en-1-yl]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1R,4S)-4-[(2,2-diphenylacetyl)amino]cyclopent-2-en-1-yl]acetate
• PubChem CID: 93313875
• Molecular Formula: C28H25ClFNO3
• Molecular Weight: 477.96 g/mol
• Exact Mass: 477.15
• IUPAC Name: methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1R,4S)-4-[(2,2-diphenylacetyl)amino]cyclopent-2-en-1-yl]acetate
• SMILES: COC(=O)[C@H](c1ccc(F)cc1Cl)[C@H]1C=C[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C1
• InChI: InChI=1S/C28H25ClFNO3/c1-34-28(33)26(23-15-13-21(30)17-24(23)29)20-12-14-22(16-20)31-27(32)25(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,17,20,22,25-26H,16H2,1H3,(H,31,32)/t20-,22+,26-/m0/s1
• InChIKey: KNWKNHCJMYZDLD-HXAGEGRHSA-N
• XLogP: 5.63
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.96
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1R,4S)-4-[(2,2-diphenylacetyl)amino]cyclopent-2-en-1-yl]acetate?

The IUPAC name of methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1R,4S)-4-[(2,2-diphenylacetyl)amino]cyclopent-2-en-1-yl]acetate (CID 93313875) is methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1R,4S)-4-[(2,2-diphenylacetyl)amino]cyclopent-2-en-1-yl]acetate.

What is the SMILES notation for methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1R,4S)-4-[(2,2-diphenylacetyl)amino]cyclopent-2-en-1-yl]acetate?

The canonical SMILES for methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1R,4S)-4-[(2,2-diphenylacetyl)amino]cyclopent-2-en-1-yl]acetate is COC(=O)[C@H](c1ccc(F)cc1Cl)[C@H]1C=C[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C1.

What is the InChIKey of methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1R,4S)-4-[(2,2-diphenylacetyl)amino]cyclopent-2-en-1-yl]acetate?

The InChIKey is KNWKNHCJMYZDLD-HXAGEGRHSA-N. The full InChI is InChI=1S/C28H25ClFNO3/c1-34-28(33)26(23-15-13-21(30)17-24(23)29)20-12-14-22(16-20)31-27(32)25(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,17,20,22,25-26H,16H2,1H3,(H,31,32)/t20-,22+,26-/m0/s1.

What are the key properties of methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1R,4S)-4-[(2,2-diphenylacetyl)amino]cyclopent-2-en-1-yl]acetate?

methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1R,4S)-4-[(2,2-diphenylacetyl)amino]cyclopent-2-en-1-yl]acetate has a molecular weight of 477.96 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1R,4S)-4-[(2,2-diphenylacetyl)amino]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 93313875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).