tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3,5-bis(4-fluorophenyl)-5-oxopentanoate

C34H31F2NO3 — CID 164678845

IUPACtert-butyl (2S,3R)-2-(benzhydrylideneamino)-3,5-bis(4-fluorophenyl)-5-oxopentanoate
SMILESCC(C)(C)OC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](CC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C34H31F2NO3/c1-34(2,3)40-33(39)32(37-31(25-10-6-4-7-11-25)26-12-8-5-9-13-26)29(23-14-18-27(35)19-15-23)22-30(38)24-16-20-28(36)21-17-24/h4-21,29,32H,22H2,1-3H3/t29-,32+/m1/s1
InChIKeyGAFBBEPCTIXLIQ-PPTMTGTBSA-N
MW539.62 g/mol
LogP7.57
Rot. Bonds9

About tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3,5-bis(4-fluorophenyl)-5-oxopentanoate

tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3,5-bis(4-fluorophenyl)-5-oxopentanoate (PubChem CID 164678845) has the molecular formula C34H31F2NO3 and a molecular weight of 539.62 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3,5-bis(4-fluorophenyl)-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-(benzhydrylideneamino)-3,5-bis(4-fluorophenyl)-5-oxopentanoate
PubChem CID164678845
Molecular FormulaC34H31F2NO3
Molecular Weight539.62 g/mol
Exact Mass539.23
IUPAC Nametert-butyl (2S,3R)-2-(benzhydrylideneamino)-3,5-bis(4-fluorophenyl)-5-oxopentanoate
SMILESCC(C)(C)OC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](CC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C34H31F2NO3/c1-34(2,3)40-33(39)32(37-31(25-10-6-4-7-11-25)26-12-8-5-9-13-26)29(23-14-18-27(35)19-15-23)22-30(38)24-16-20-28(36)21-17-24/h4-21,29,32H,22H2,1-3H3/t29-,32+/m1/s1
InChIKeyGAFBBEPCTIXLIQ-PPTMTGTBSA-N
XLogP7.57
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 72791760
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 11304230
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
tert-butyl (2S)-2-(benzhydrylideneamino)-3,3-bis(4-fluorophenyl)propanoate
CID 134833439
(4R)-4-benzyl-4-[(1R)-1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]-2-phenyl-1,3-oxazol-5-one
CID 134997577
(4R)-4-benzyl-4-[(1R)-3-(4-fluorophenyl)-3-oxo-1-phenylpropyl]-2-phenyl-1,3-oxazol-5-one
CID 135006237
tert-Butyl (S)-2-[(Diphenylmethylene)amino]-2-[(S)-3-oxocyclohexyl]acetate
CID 15425902
tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 53235653
Tert-butyl 2-(benzhydrylideneamino)-3-(4-phenylphenyl)propanoate
CID 88934752
tert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-oxo-3,5-diphenylpentanoate
CID 101779173
tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-phenylpentanoate
CID 134944008

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3,5-bis(4-fluorophenyl)-5-oxopentanoate?
The IUPAC name of tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3,5-bis(4-fluorophenyl)-5-oxopentanoate (CID 164678845) is tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3,5-bis(4-fluorophenyl)-5-oxopentanoate.
What is the SMILES notation for tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3,5-bis(4-fluorophenyl)-5-oxopentanoate?
The canonical SMILES for tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3,5-bis(4-fluorophenyl)-5-oxopentanoate is CC(C)(C)OC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](CC(=O)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3,5-bis(4-fluorophenyl)-5-oxopentanoate?
The InChIKey is GAFBBEPCTIXLIQ-PPTMTGTBSA-N. The full InChI is InChI=1S/C34H31F2NO3/c1-34(2,3)40-33(39)32(37-31(25-10-6-4-7-11-25)26-12-8-5-9-13-26)29(23-14-18-27(35)19-15-23)22-30(38)24-16-20-28(36)21-17-24/h4-21,29,32H,22H2,1-3H3/t29-,32+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3,5-bis(4-fluorophenyl)-5-oxopentanoate?
tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3,5-bis(4-fluorophenyl)-5-oxopentanoate has a molecular weight of 539.62 g/mol, XLogP of 7.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3,5-bis(4-fluorophenyl)-5-oxopentanoate is sourced from PubChem (CID 164678845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).