tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2-fluoro-4,6-dimethylphenyl)propanoate

C28H30FNO2 — CID 134583900

IUPACtert-butyl (2S)-2-(benzhydrylideneamino)-3-(2-fluoro-4,6-dimethylphenyl)propanoate
SMILESCc1cc(C)c(C[C@H](N=C(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C28H30FNO2/c1-19-16-20(2)23(24(29)17-19)18-25(27(31)32-28(3,4)5)30-26(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-17,25H,18H2,1-5H3/t25-/m0/s1
InChIKeyVHCJVPKFLVFSJS-VWLOTQADSA-N
MW431.55 g/mol
LogP6.23
Rot. Bonds6

About tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2-fluoro-4,6-dimethylphenyl)propanoate

tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2-fluoro-4,6-dimethylphenyl)propanoate (PubChem CID 134583900) has the molecular formula C28H30FNO2 and a molecular weight of 431.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2-fluoro-4,6-dimethylphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-(2-fluoro-4,6-dimethylphenyl)propanoate
PubChem CID134583900
Molecular FormulaC28H30FNO2
Molecular Weight431.55 g/mol
Exact Mass431.23
IUPAC Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-(2-fluoro-4,6-dimethylphenyl)propanoate
SMILESCc1cc(C)c(C[C@H](N=C(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C28H30FNO2/c1-19-16-20(2)23(24(29)17-19)18-25(27(31)32-28(3,4)5)30-26(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-17,25H,18H2,1-5H3/t25-/m0/s1
InChIKeyVHCJVPKFLVFSJS-VWLOTQADSA-N
XLogP6.23
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2-fluoro-4,6-dimethylphenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2-fluoro-4,6-dimethylphenyl)propanoate (CID 134583900) is tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2-fluoro-4,6-dimethylphenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2-fluoro-4,6-dimethylphenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2-fluoro-4,6-dimethylphenyl)propanoate is Cc1cc(C)c(C[C@H](N=C(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2-fluoro-4,6-dimethylphenyl)propanoate?
The InChIKey is VHCJVPKFLVFSJS-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30FNO2/c1-19-16-20(2)23(24(29)17-19)18-25(27(31)32-28(3,4)5)30-26(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-17,25H,18H2,1-5H3/t25-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2-fluoro-4,6-dimethylphenyl)propanoate?
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2-fluoro-4,6-dimethylphenyl)propanoate has a molecular weight of 431.55 g/mol, XLogP of 6.23, 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-(2-fluoro-4,6-dimethylphenyl)propanoate is sourced from PubChem (CID 134583900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).