ethyl (2S)-2-(2-phenylethylideneamino)propanoate

C13H17NO2 — CID 57126105

IUPACethyl (2S)-2-(2-phenylethylideneamino)propanoate
SMILESCCOC(=O)[C@H](C)/N=C/Cc1ccccc1
InChIInChI=1S/C13H17NO2/c1-3-16-13(15)11(2)14-10-9-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3/b14-10+/t11-/m0/s1
InChIKeyHXYCRIPYCMATAM-IWQAVIMZSA-N
MW219.28 g/mol
LogP2.25
Rot. Bonds5

About ethyl (2S)-2-(2-phenylethylideneamino)propanoate

ethyl (2S)-2-(2-phenylethylideneamino)propanoate (PubChem CID 57126105) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethyl (2S)-2-(2-phenylethylideneamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(2-phenylethylideneamino)propanoate
PubChem CID57126105
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethyl (2S)-2-(2-phenylethylideneamino)propanoate
SMILESCCOC(=O)[C@H](C)/N=C/Cc1ccccc1
InChIInChI=1S/C13H17NO2/c1-3-16-13(15)11(2)14-10-9-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3/b14-10+/t11-/m0/s1
InChIKeyHXYCRIPYCMATAM-IWQAVIMZSA-N
XLogP2.25
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.25
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

ethyl 2-[(triphenyl-λ5-phosphanylidene)amino]propanoate
CID 10643311
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ethyl 2-benzyl-3-sulfonylpropanoate;guanidine
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CID 24748926
ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene
CID 158350674
ethyl (2S)-2-phenylpropanoate
CID 7204861
3,3-diethoxyprop-2-enylbenzene
CID 68782187
ethyl 4-methyl-2-(phenylmethoxycarbamoyl)pentanoate
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ethyl 2-amino-3-phenylpropanoate;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2-phenylethylideneamino)propanoate?
The IUPAC name of ethyl (2S)-2-(2-phenylethylideneamino)propanoate (CID 57126105) is ethyl (2S)-2-(2-phenylethylideneamino)propanoate.
What is the SMILES notation for ethyl (2S)-2-(2-phenylethylideneamino)propanoate?
The canonical SMILES for ethyl (2S)-2-(2-phenylethylideneamino)propanoate is CCOC(=O)[C@H](C)/N=C/Cc1ccccc1.
What is the InChIKey of ethyl (2S)-2-(2-phenylethylideneamino)propanoate?
The InChIKey is HXYCRIPYCMATAM-IWQAVIMZSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-16-13(15)11(2)14-10-9-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3/b14-10+/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-(2-phenylethylideneamino)propanoate?
ethyl (2S)-2-(2-phenylethylideneamino)propanoate has a molecular weight of 219.28 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2-phenylethylideneamino)propanoate is sourced from PubChem (CID 57126105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).