ethyl 2-hydroxy-3-(phenacylideneamino)butanoate

C14H17NO4 — CID 54144225

IUPACethyl 2-hydroxy-3-(phenacylideneamino)butanoate
SMILESCCOC(=O)C(O)C(C)/N=C/C(=O)c1ccccc1
InChIInChI=1S/C14H17NO4/c1-3-19-14(18)13(17)10(2)15-9-12(16)11-7-5-4-6-8-11/h4-10,13,17H,3H2,1-2H3/b15-9+
InChIKeyODFICLORZYSKBE-OQLLNIDSSA-N
MW263.29 g/mol
LogP1.25
Rot. Bonds6

About ethyl 2-hydroxy-3-(phenacylideneamino)butanoate

ethyl 2-hydroxy-3-(phenacylideneamino)butanoate (PubChem CID 54144225) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-(phenacylideneamino)butanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-(phenacylideneamino)butanoate
PubChem CID54144225
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Nameethyl 2-hydroxy-3-(phenacylideneamino)butanoate
SMILESCCOC(=O)C(O)C(C)/N=C/C(=O)c1ccccc1
InChIInChI=1S/C14H17NO4/c1-3-19-14(18)13(17)10(2)15-9-12(16)11-7-5-4-6-8-11/h4-10,13,17H,3H2,1-2H3/b15-9+
InChIKeyODFICLORZYSKBE-OQLLNIDSSA-N
XLogP1.25
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3R)-2-hydroxy-3-methyl-4-phenylpent-4-enoate
CID 122375941
ethyl 2-hydroxy-3-phenylpentanoate
CID 66289618
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
ethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate
CID 166438307
ethyl (2S,3R)-3-benzamido-2-methylbutanoate
CID 162414540
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
diphenylmethanone;ethyl 3-amino-2-hydroxypropanoate
CID 174970352
ethyl (2R)-2-hydroxy-4-phenylpent-4-enoate
CID 11020407
ethyl (2S)-2-(2-phenylethylideneamino)propanoate
CID 57126105

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-(phenacylideneamino)butanoate?
The IUPAC name of ethyl 2-hydroxy-3-(phenacylideneamino)butanoate (CID 54144225) is ethyl 2-hydroxy-3-(phenacylideneamino)butanoate.
What is the SMILES notation for ethyl 2-hydroxy-3-(phenacylideneamino)butanoate?
The canonical SMILES for ethyl 2-hydroxy-3-(phenacylideneamino)butanoate is CCOC(=O)C(O)C(C)/N=C/C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-hydroxy-3-(phenacylideneamino)butanoate?
The InChIKey is ODFICLORZYSKBE-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-19-14(18)13(17)10(2)15-9-12(16)11-7-5-4-6-8-11/h4-10,13,17H,3H2,1-2H3/b15-9+.
What are the key properties of ethyl 2-hydroxy-3-(phenacylideneamino)butanoate?
ethyl 2-hydroxy-3-(phenacylideneamino)butanoate has a molecular weight of 263.29 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-(phenacylideneamino)butanoate is sourced from PubChem (CID 54144225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).