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

C32H29F2NO2 — CID 134833439

IUPACtert-butyl (2S)-2-(benzhydrylideneamino)-3,3-bis(4-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H29F2NO2/c1-32(2,3)37-31(36)30(35-29(24-10-6-4-7-11-24)25-12-8-5-9-13-25)28(22-14-18-26(33)19-15-22)23-16-20-27(34)21-17-23/h4-21,28,30H,1-3H3/t30-/m0/s1
InChIKeyAHYBTWXPYHXBDQ-PMERELPUSA-N
MW497.59 g/mol
LogP7.34
Rot. Bonds7

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

tert-butyl (2S)-2-(benzhydrylideneamino)-3,3-bis(4-fluorophenyl)propanoate (PubChem CID 134833439) has the molecular formula C32H29F2NO2 and a molecular weight of 497.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzhydrylideneamino)-3,3-bis(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzhydrylideneamino)-3,3-bis(4-fluorophenyl)propanoate
PubChem CID134833439
Molecular FormulaC32H29F2NO2
Molecular Weight497.59 g/mol
Exact Mass497.22
IUPAC Nametert-butyl (2S)-2-(benzhydrylideneamino)-3,3-bis(4-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H29F2NO2/c1-32(2,3)37-31(36)30(35-29(24-10-6-4-7-11-24)25-12-8-5-9-13-25)28(22-14-18-26(33)19-15-22)23-16-20-27(34)21-17-23/h4-21,28,30H,1-3H3/t30-/m0/s1
InChIKeyAHYBTWXPYHXBDQ-PMERELPUSA-N
XLogP7.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 57.34
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
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
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 (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 11304230
tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(4-fluorophenyl)pent-4-enoate
CID 11396274
Methyl (s)-2-[(2-fluoro-2,2-diphenylethylidene)-amino]-3-phenylpropanoate
CID 129750126
tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-5-oxo-5-phenylpentanoate
CID 132548166
tert-butyl (2S,3R)-2-(benzhydrylideneamino)-5-(4-fluorophenyl)-5-oxo-3-phenylpentanoate
CID 132548172

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3,3-bis(4-fluorophenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3,3-bis(4-fluorophenyl)propanoate (CID 134833439) is tert-butyl (2S)-2-(benzhydrylideneamino)-3,3-bis(4-fluorophenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzhydrylideneamino)-3,3-bis(4-fluorophenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzhydrylideneamino)-3,3-bis(4-fluorophenyl)propanoate is CC(C)(C)OC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S)-2-(benzhydrylideneamino)-3,3-bis(4-fluorophenyl)propanoate?
The InChIKey is AHYBTWXPYHXBDQ-PMERELPUSA-N. The full InChI is InChI=1S/C32H29F2NO2/c1-32(2,3)37-31(36)30(35-29(24-10-6-4-7-11-24)25-12-8-5-9-13-25)28(22-14-18-26(33)19-15-22)23-16-20-27(34)21-17-23/h4-21,28,30H,1-3H3/t30-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzhydrylideneamino)-3,3-bis(4-fluorophenyl)propanoate?
tert-butyl (2S)-2-(benzhydrylideneamino)-3,3-bis(4-fluorophenyl)propanoate has a molecular weight of 497.59 g/mol, XLogP of 7.34, 7 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)-3,3-bis(4-fluorophenyl)propanoate is sourced from PubChem (CID 134833439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).