tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate

C26H26FNO2 — CID 11304230

IUPACtert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(F)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26FNO2/c1-26(2,3)30-25(29)23(18-19-14-16-22(27)17-15-19)28-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,23H,18H2,1-3H3/t23-/m0/s1
InChIKeyHHNLXSLYQJRJOD-QHCPKHFHSA-N
MW403.50 g/mol
LogP5.62
Rot. Bonds6

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

tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate (PubChem CID 11304230) has the molecular formula C26H26FNO2 and a molecular weight of 403.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
PubChem CID11304230
Molecular FormulaC26H26FNO2
Molecular Weight403.50 g/mol
Exact Mass403.19
IUPAC Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(F)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26FNO2/c1-26(2,3)30-25(29)23(18-19-14-16-22(27)17-15-19)28-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,23H,18H2,1-3H3/t23-/m0/s1
InChIKeyHHNLXSLYQJRJOD-QHCPKHFHSA-N
XLogP5.62
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-((diphenylmethylene)amino)-5,5,5-trifluoropentanoate
CID 86695928
Ethyl 2-[(diphenylmethylidene)amino]-5,5,6,6,7,7,8,8,8-nonafluorooctanoate
CID 14369844
methyl 2-[(Z)-benzylidene(oxido)amino]-3-phenylpropanoate
CID 44339677
N-Benzhydrylidene-4-(trifluoromethyl)-L-phenylalanine tert-butyl ester
CID 10950488
Tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 72791760
Rac-methyl-n-(diphenylmethylene)phenylalaninate
CID 11142452
methyl N-benzhydrylidenephenylglycinate
CID 11151629
n-(Diphenylmethylene)-4-fluoro-dl-leucine, ethyl ester
CID 118703503
tert-butyl (2S)-3-(2,6-difluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
CID 11112341
tert-butyl (2S)-3-(2-fluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
CID 11143656
tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(4-fluorophenyl)pent-4-enoate
CID 11396274
Ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 101131683

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate (CID 11304230) is tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(F)cc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate?
The InChIKey is HHNLXSLYQJRJOD-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26FNO2/c1-26(2,3)30-25(29)23(18-19-14-16-22(27)17-15-19)28-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,23H,18H2,1-3H3/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate?
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate has a molecular weight of 403.50 g/mol, XLogP of 5.62, 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-fluorophenyl)propanoate is sourced from PubChem (CID 11304230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).