ethyl (2S)-2-(benzylideneamino)-3-phenylpropanoate

C18H19NO2 — CID 10779208

IUPACethyl (2S)-2-(benzylideneamino)-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)/N=C/c1ccccc1
InChIInChI=1S/C18H19NO2/c1-2-21-18(20)17(13-15-9-5-3-6-10-15)19-14-16-11-7-4-8-12-16/h3-12,14,17H,2,13H2,1H3/b19-14+/t17-/m0/s1
InChIKeyQZKLLIILJAQMCD-WFVLPUPGSA-N
MW281.36 g/mol
LogP3.28
Rot. Bonds6

About ethyl (2S)-2-(benzylideneamino)-3-phenylpropanoate

ethyl (2S)-2-(benzylideneamino)-3-phenylpropanoate (PubChem CID 10779208) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is ethyl (2S)-2-(benzylideneamino)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(benzylideneamino)-3-phenylpropanoate
PubChem CID10779208
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Nameethyl (2S)-2-(benzylideneamino)-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)/N=C/c1ccccc1
InChIInChI=1S/C18H19NO2/c1-2-21-18(20)17(13-15-9-5-3-6-10-15)19-14-16-11-7-4-8-12-16/h3-12,14,17H,2,13H2,1H3/b19-14+/t17-/m0/s1
InChIKeyQZKLLIILJAQMCD-WFVLPUPGSA-N
XLogP3.28
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.28
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

Methyl (S)-2-Isocyanato-3-phenylpropionate
CID 1514293
Methyl (R)-(+)-2-isocyanato-3-phenylpropionate
CID 6558897
4-Benzyl-2-phenyl-2-oxazolin-5-one
CID 2756650
Ethyl 2-[(diphenylmethylidene)amino]-5,5,6,6,7,7,8,8,8-nonafluorooctanoate
CID 14369844
Ethyl N-(oxomethylidene)phenylalaninate
CID 12370705
methyl 2-benzyl-3-[(Z)-benzylidene(oxido)amino]propanoate
CID 44339460
methyl 2-[(Z)-benzylidene(oxido)amino]-3-phenylpropanoate
CID 44339677
methyl (Z)-12-[(4-fluorophenyl)methylideneamino]octadec-9-enoate
CID 118714913
methyl (Z)-12-[(4-methylphenyl)methylideneamino]octadec-9-enoate
CID 118714920
methyl (Z)-12-[(3-methylphenyl)methylideneamino]octadec-9-enoate
CID 118714921
potassium (2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enylidene]amino]propanoate
CID 127036374
Phenylalanine octyl ester
CID 206301

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(benzylideneamino)-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-(benzylideneamino)-3-phenylpropanoate (CID 10779208) is ethyl (2S)-2-(benzylideneamino)-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-(benzylideneamino)-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-(benzylideneamino)-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)/N=C/c1ccccc1.
What is the InChIKey of ethyl (2S)-2-(benzylideneamino)-3-phenylpropanoate?
The InChIKey is QZKLLIILJAQMCD-WFVLPUPGSA-N. The full InChI is InChI=1S/C18H19NO2/c1-2-21-18(20)17(13-15-9-5-3-6-10-15)19-14-16-11-7-4-8-12-16/h3-12,14,17H,2,13H2,1H3/b19-14+/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-(benzylideneamino)-3-phenylpropanoate?
ethyl (2S)-2-(benzylideneamino)-3-phenylpropanoate has a molecular weight of 281.36 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(benzylideneamino)-3-phenylpropanoate is sourced from PubChem (CID 10779208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).