ethyl 2-amino-3-[(3-fluorophenyl)methylimino]butanoate

C13H17FN2O2 — CID 123366792

IUPACethyl 2-amino-3-[(3-fluorophenyl)methylimino]butanoate
SMILESCCOC(=O)C(N)/C(C)=N/Cc1cccc(F)c1
InChIInChI=1S/C13H17FN2O2/c1-3-18-13(17)12(15)9(2)16-8-10-5-4-6-11(14)7-10/h4-7,12H,3,8,15H2,1-2H3/b16-9+
InChIKeyVGCFMYDFCVIPTF-CXUHLZMHSA-N
MW252.29 g/mol
LogP1.68
Rot. Bonds5

About ethyl 2-amino-3-[(3-fluorophenyl)methylimino]butanoate

ethyl 2-amino-3-[(3-fluorophenyl)methylimino]butanoate (PubChem CID 123366792) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is ethyl 2-amino-3-[(3-fluorophenyl)methylimino]butanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(3-fluorophenyl)methylimino]butanoate
PubChem CID123366792
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Nameethyl 2-amino-3-[(3-fluorophenyl)methylimino]butanoate
SMILESCCOC(=O)C(N)/C(C)=N/Cc1cccc(F)c1
InChIInChI=1S/C13H17FN2O2/c1-3-18-13(17)12(15)9(2)16-8-10-5-4-6-11(14)7-10/h4-7,12H,3,8,15H2,1-2H3/b16-9+
InChIKeyVGCFMYDFCVIPTF-CXUHLZMHSA-N
XLogP1.68
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-({[(4-fluorophenyl)methyl]sulfamoyl}amino)-3-methylbutanoate
CID 127034999
Ethyl 3-benzylimino-4,4,4-trifluorobutanoate
CID 134857597
Ethyl 3-benzylimino-4,4-difluorobutanoate
CID 53659529
2-[(4-Fluorophenyl)methyl-methylamino]ethyl 3-iminobutanoate
CID 54141493
Ethyl 3-benzylimino-2,4-difluorobutanoate
CID 54462749
ethyl (2R)-2-[(4-fluorophenyl)methylamino]butanoate
CID 54489920
Ethyl 2-[(4-fluorophenyl)methylamino]butanoate
CID 54489921
ethyl (2S)-2-[(4-fluorophenyl)methylamino]butanoate
CID 69295799
Ethyl 3-[(2,6-difluorophenyl)methylimino]butanoate
CID 90756527
ethyl 4,4,4-trifluoro-3-[(1S)-1-phenylethyl]iminobutanoate
CID 90964693
Ethyl 2-[(4-fluorophenyl)methylimino]cyclopentane-1-carboxylate
CID 91257895
Ethyl 2-[amino-[(3-fluorophenyl)methyl]amino]-3-iminobutanoate
CID 123267626

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(3-fluorophenyl)methylimino]butanoate?
The IUPAC name of ethyl 2-amino-3-[(3-fluorophenyl)methylimino]butanoate (CID 123366792) is ethyl 2-amino-3-[(3-fluorophenyl)methylimino]butanoate.
What is the SMILES notation for ethyl 2-amino-3-[(3-fluorophenyl)methylimino]butanoate?
The canonical SMILES for ethyl 2-amino-3-[(3-fluorophenyl)methylimino]butanoate is CCOC(=O)C(N)/C(C)=N/Cc1cccc(F)c1.
What is the InChIKey of ethyl 2-amino-3-[(3-fluorophenyl)methylimino]butanoate?
The InChIKey is VGCFMYDFCVIPTF-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-3-18-13(17)12(15)9(2)16-8-10-5-4-6-11(14)7-10/h4-7,12H,3,8,15H2,1-2H3/b16-9+.
What are the key properties of ethyl 2-amino-3-[(3-fluorophenyl)methylimino]butanoate?
ethyl 2-amino-3-[(3-fluorophenyl)methylimino]butanoate has a molecular weight of 252.29 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(3-fluorophenyl)methylimino]butanoate is sourced from PubChem (CID 123366792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).