tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5-fluoro-2-nitrophenyl)propanoate

C26H25FN2O4 — CID 59627187

IUPACtert-butyl (2S)-2-(benzhydrylideneamino)-3-(5-fluoro-2-nitrophenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1cc(F)ccc1[N+](=O)[O-])N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25FN2O4/c1-26(2,3)33-25(30)22(17-20-16-21(27)14-15-23(20)29(31)32)28-24(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-16,22H,17H2,1-3H3/t22-/m0/s1
InChIKeyXLLGSQUAUKTWKA-QFIPXVFZSA-N
MW448.49 g/mol
LogP5.52
Rot. Bonds7

About tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5-fluoro-2-nitrophenyl)propanoate

tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5-fluoro-2-nitrophenyl)propanoate (PubChem CID 59627187) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5-fluoro-2-nitrophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-(5-fluoro-2-nitrophenyl)propanoate
PubChem CID59627187
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-(5-fluoro-2-nitrophenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1cc(F)ccc1[N+](=O)[O-])N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25FN2O4/c1-26(2,3)33-25(30)22(17-20-16-21(27)14-15-23(20)29(31)32)28-24(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-16,22H,17H2,1-3H3/t22-/m0/s1
InChIKeyXLLGSQUAUKTWKA-QFIPXVFZSA-N
XLogP5.52
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5-fluoro-2-nitrophenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5-fluoro-2-nitrophenyl)propanoate (CID 59627187) is tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5-fluoro-2-nitrophenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5-fluoro-2-nitrophenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5-fluoro-2-nitrophenyl)propanoate is CC(C)(C)OC(=O)[C@H](Cc1cc(F)ccc1[N+](=O)[O-])N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5-fluoro-2-nitrophenyl)propanoate?
The InChIKey is XLLGSQUAUKTWKA-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-26(2,3)33-25(30)22(17-20-16-21(27)14-15-23(20)29(31)32)28-24(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-16,22H,17H2,1-3H3/t22-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5-fluoro-2-nitrophenyl)propanoate?
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5-fluoro-2-nitrophenyl)propanoate has a molecular weight of 448.49 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5-fluoro-2-nitrophenyl)propanoate is sourced from PubChem (CID 59627187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).