tert-butyl (2S)-3-(2,6-difluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate

C25H25F2NO2 — CID 11112341

IUPACtert-butyl (2S)-3-(2,6-difluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
SMILESCC(C)(C)OC(=O)[C@](C)(Cc1c(F)cccc1F)/N=C/c1ccc2ccccc2c1
InChIInChI=1S/C25H25F2NO2/c1-24(2,3)30-23(29)25(4,15-20-21(26)10-7-11-22(20)27)28-16-17-12-13-18-8-5-6-9-19(18)14-17/h5-14,16H,15H2,1-4H3/b28-16+/t25-/m0/s1
InChIKeyZVYZOMXFMDEVBD-SXFMOBQTSA-N
MW409.48 g/mol
LogP5.88
Rot. Bonds5

About tert-butyl (2S)-3-(2,6-difluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate

tert-butyl (2S)-3-(2,6-difluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate (PubChem CID 11112341) has the molecular formula C25H25F2NO2 and a molecular weight of 409.48 g/mol. Its IUPAC name is tert-butyl (2S)-3-(2,6-difluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(2,6-difluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
PubChem CID11112341
Molecular FormulaC25H25F2NO2
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Nametert-butyl (2S)-3-(2,6-difluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
SMILESCC(C)(C)OC(=O)[C@](C)(Cc1c(F)cccc1F)/N=C/c1ccc2ccccc2c1
InChIInChI=1S/C25H25F2NO2/c1-24(2,3)30-23(29)25(4,15-20-21(26)10-7-11-22(20)27)28-16-17-12-13-18-8-5-6-9-19(18)14-17/h5-14,16H,15H2,1-4H3/b28-16+/t25-/m0/s1
InChIKeyZVYZOMXFMDEVBD-SXFMOBQTSA-N
XLogP5.88
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.48
LogP ≤ 55.88
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-fluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
CID 11143656
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-(2,6-difluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate?
The IUPAC name of tert-butyl (2S)-3-(2,6-difluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate (CID 11112341) is tert-butyl (2S)-3-(2,6-difluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(2,6-difluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate?
The canonical SMILES for tert-butyl (2S)-3-(2,6-difluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate is CC(C)(C)OC(=O)[C@](C)(Cc1c(F)cccc1F)/N=C/c1ccc2ccccc2c1.
What is the InChIKey of tert-butyl (2S)-3-(2,6-difluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate?
The InChIKey is ZVYZOMXFMDEVBD-SXFMOBQTSA-N. The full InChI is InChI=1S/C25H25F2NO2/c1-24(2,3)30-23(29)25(4,15-20-21(26)10-7-11-22(20)27)28-16-17-12-13-18-8-5-6-9-19(18)14-17/h5-14,16H,15H2,1-4H3/b28-16+/t25-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(2,6-difluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate?
tert-butyl (2S)-3-(2,6-difluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate has a molecular weight of 409.48 g/mol, XLogP of 5.88, 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-(2,6-difluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate is sourced from PubChem (CID 11112341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).