tert-butyl 2-(benzylideneamino)-3-phenylpropanoate

C20H23NO2 — CID 14083133

IUPACtert-butyl 2-(benzylideneamino)-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1)/N=C/c1ccccc1
InChIInChI=1S/C20H23NO2/c1-20(2,3)23-19(22)18(14-16-10-6-4-7-11-16)21-15-17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3/b21-15+
InChIKeySRFBRXGIJMLYAI-RCCKNPSSSA-N
MW309.41 g/mol
LogP4.06
Rot. Bonds5

About tert-butyl 2-(benzylideneamino)-3-phenylpropanoate

tert-butyl 2-(benzylideneamino)-3-phenylpropanoate (PubChem CID 14083133) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl 2-(benzylideneamino)-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-(benzylideneamino)-3-phenylpropanoate
PubChem CID14083133
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Nametert-butyl 2-(benzylideneamino)-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1)/N=C/c1ccccc1
InChIInChI=1S/C20H23NO2/c1-20(2,3)23-19(22)18(14-16-10-6-4-7-11-16)21-15-17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3/b21-15+
InChIKeySRFBRXGIJMLYAI-RCCKNPSSSA-N
XLogP4.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.06
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 2-(benzylideneamino)-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-(benzylideneamino)-3-phenylpropanoate (CID 14083133) is tert-butyl 2-(benzylideneamino)-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-(benzylideneamino)-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-(benzylideneamino)-3-phenylpropanoate is CC(C)(C)OC(=O)C(Cc1ccccc1)/N=C/c1ccccc1.
What is the InChIKey of tert-butyl 2-(benzylideneamino)-3-phenylpropanoate?
The InChIKey is SRFBRXGIJMLYAI-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H23NO2/c1-20(2,3)23-19(22)18(14-16-10-6-4-7-11-16)21-15-17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3/b21-15+.
What are the key properties of tert-butyl 2-(benzylideneamino)-3-phenylpropanoate?
tert-butyl 2-(benzylideneamino)-3-phenylpropanoate has a molecular weight of 309.41 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzylideneamino)-3-phenylpropanoate is sourced from PubChem (CID 14083133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).