tert-butyl (2S)-3-(2-fluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate

C25H26FNO2 — CID 11143656

IUPACtert-butyl (2S)-3-(2-fluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
SMILESCC(C)(C)OC(=O)[C@](C)(Cc1ccccc1F)/N=C/c1ccc2ccccc2c1
InChIInChI=1S/C25H26FNO2/c1-24(2,3)29-23(28)25(4,16-21-11-7-8-12-22(21)26)27-17-18-13-14-19-9-5-6-10-20(19)15-18/h5-15,17H,16H2,1-4H3/b27-17+/t25-/m0/s1
InChIKeyXUTXBJPMXUVVHO-YYYGAUAXSA-N
MW391.49 g/mol
LogP5.74
Rot. Bonds5

About tert-butyl (2S)-3-(2-fluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate

tert-butyl (2S)-3-(2-fluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate (PubChem CID 11143656) has the molecular formula C25H26FNO2 and a molecular weight of 391.49 g/mol. Its IUPAC name is tert-butyl (2S)-3-(2-fluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(2-fluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
PubChem CID11143656
Molecular FormulaC25H26FNO2
Molecular Weight391.49 g/mol
Exact Mass391.19
IUPAC Nametert-butyl (2S)-3-(2-fluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
SMILESCC(C)(C)OC(=O)[C@](C)(Cc1ccccc1F)/N=C/c1ccc2ccccc2c1
InChIInChI=1S/C25H26FNO2/c1-24(2,3)29-23(28)25(4,16-21-11-7-8-12-22(21)26)27-17-18-13-14-19-9-5-6-10-20(19)15-18/h5-15,17H,16H2,1-4H3/b27-17+/t25-/m0/s1
InChIKeyXUTXBJPMXUVVHO-YYYGAUAXSA-N
XLogP5.74
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.74
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

N-Benzhydrylidene-4-(trifluoromethyl)-L-phenylalanine tert-butyl ester
CID 10950488
Tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 72791760
tert-butyl (2S)-3-(2,6-difluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
CID 11112341
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 11304230
tert-butyl (2S)-2-(benzhydrylideneamino)-3,3-bis(4-fluorophenyl)propanoate
CID 134833439
tert-butyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrole-2-carboxylate
CID 138984102
ethyl (E)-2-(benzylideneamino)-5-naphthalen-1-yl-2-(trifluoromethyl)pent-4-enoate
CID 154721176
tert-butyl (2R)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 164677790
Tert-butyl 2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate
CID 11476053
Tert-butyl 2-(benzhydrylideneamino)-3-(4-phenylphenyl)propanoate
CID 88934752
Tert-butyl 2-(benzhydrylideneamino)-3-(4-methylphenyl)propanoate
CID 134976412
2-(Benzhydrylidene-amino)-3-(4'-fluoro-biphenyl-4-yl)-propionic acid ethyl ester
CID 15342619

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(2-fluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate?
The IUPAC name of tert-butyl (2S)-3-(2-fluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate (CID 11143656) is tert-butyl (2S)-3-(2-fluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(2-fluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate?
The canonical SMILES for tert-butyl (2S)-3-(2-fluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate is CC(C)(C)OC(=O)[C@](C)(Cc1ccccc1F)/N=C/c1ccc2ccccc2c1.
What is the InChIKey of tert-butyl (2S)-3-(2-fluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate?
The InChIKey is XUTXBJPMXUVVHO-YYYGAUAXSA-N. The full InChI is InChI=1S/C25H26FNO2/c1-24(2,3)29-23(28)25(4,16-21-11-7-8-12-22(21)26)27-17-18-13-14-19-9-5-6-10-20(19)15-18/h5-15,17H,16H2,1-4H3/b27-17+/t25-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(2-fluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate?
tert-butyl (2S)-3-(2-fluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate has a molecular weight of 391.49 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(2-fluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate is sourced from PubChem (CID 11143656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).