Tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate

C₂₆H₂₅ClFNO₂ — CID 151931246

About Tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate

Tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate (PubChem CID 151931246) has the molecular formula C₂₆H₂₅ClFNO₂ and a molecular weight of 437.94 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate.

Molecular Properties

• Compound Name: Tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate
• PubChem CID: 151931246
• Molecular Formula: C₂₆H₂₅ClFNO₂
• Molecular Weight: 437.94 g/mol
• Exact Mass: 437.16
• IUPAC Name: tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate
• SMILES: CC(C)(C)OC(=O)[C@H](Cc1ccc(Cl)c(F)c1)N=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H25ClFNO2/c1-26(2,3)31-25(30)23(17-18-14-15-21(27)22(28)16-18)29-24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-16,23H,17H2,1-3H3/t23-/m0/s1
• InChIKey: SYVLUGOXVWQLBV-QHCPKHFHSA-N
• XLogP: 6.27
• TPSA: 38.66 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.94
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate?

The IUPAC name of Tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate (CID 151931246) is tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate.

What is the SMILES notation for Tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate?

The canonical SMILES for Tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(Cl)c(F)c1)N=C(c1ccccc1)c1ccccc1.

What is the InChIKey of Tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate?

The InChIKey is SYVLUGOXVWQLBV-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25ClFNO2/c1-26(2,3)31-25(30)23(17-18-14-15-21(27)22(28)16-18)29-24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-16,23H,17H2,1-3H3/t23-/m0/s1.

What are the key properties of Tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate?

Tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate has a molecular weight of 437.94 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-chloro-3-fluorophenyl)propanoate is sourced from PubChem (CID 151931246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151931246 — identifiers, structure, computed properties (public domain)

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