ethyl 2-amino-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;ethyl 2-(benzhydrylideneamino)acetate

C34H42BFN2O6 — CID 160766950

IUPACethyl 2-amino-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;ethyl 2-(benzhydrylideneamino)acetate
SMILESCCOC(=O)C(N)Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1.CCOC(=O)CN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H25BFNO4.C17H17NO2/c1-6-22-15(21)14(20)10-11-7-8-12(13(19)9-11)18-23-16(2,3)17(4,5)24-18;1-2-20-16(19)13-18-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h7-9,14H,6,10,20H2,1-5H3;3-12H,2,13H2,1H3
InChIKeyRYUNGVIGYFYXSV-UHFFFAOYSA-N
MW604.53 g/mol
LogP4.64
Rot. Bonds10

About ethyl 2-amino-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;ethyl 2-(benzhydrylideneamino)acetate

ethyl 2-amino-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;ethyl 2-(benzhydrylideneamino)acetate (PubChem CID 160766950) has the molecular formula C34H42BFN2O6 and a molecular weight of 604.53 g/mol. Its IUPAC name is ethyl 2-amino-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;ethyl 2-(benzhydrylideneamino)acetate.

Molecular Properties

Compound Nameethyl 2-amino-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;ethyl 2-(benzhydrylideneamino)acetate
PubChem CID160766950
Molecular FormulaC34H42BFN2O6
Molecular Weight604.53 g/mol
Exact Mass604.31
IUPAC Nameethyl 2-amino-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;ethyl 2-(benzhydrylideneamino)acetate
SMILESCCOC(=O)C(N)Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1.CCOC(=O)CN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H25BFNO4.C17H17NO2/c1-6-22-15(21)14(20)10-11-7-8-12(13(19)9-11)18-23-16(2,3)17(4,5)24-18;1-2-20-16(19)13-18-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h7-9,14H,6,10,20H2,1-5H3;3-12H,2,13H2,1H3
InChIKeyRYUNGVIGYFYXSV-UHFFFAOYSA-N
XLogP4.64
TPSA109.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-amino-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;ethyl 2-(benzhydrylideneamino)acetate with MolForge

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Related Compounds

ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010531
[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone
CID 66915680
tert-butyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 70649643
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
ethyl 2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoate
CID 170885235
(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-amine
CID 66635911
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate
CID 54200487
ethyl 2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79019964
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 10446326

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;ethyl 2-(benzhydrylideneamino)acetate?
The IUPAC name of ethyl 2-amino-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;ethyl 2-(benzhydrylideneamino)acetate (CID 160766950) is ethyl 2-amino-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;ethyl 2-(benzhydrylideneamino)acetate.
What is the SMILES notation for ethyl 2-amino-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;ethyl 2-(benzhydrylideneamino)acetate?
The canonical SMILES for ethyl 2-amino-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;ethyl 2-(benzhydrylideneamino)acetate is CCOC(=O)C(N)Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1.CCOC(=O)CN=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-amino-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;ethyl 2-(benzhydrylideneamino)acetate?
The InChIKey is RYUNGVIGYFYXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BFNO4.C17H17NO2/c1-6-22-15(21)14(20)10-11-7-8-12(13(19)9-11)18-23-16(2,3)17(4,5)24-18;1-2-20-16(19)13-18-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h7-9,14H,6,10,20H2,1-5H3;3-12H,2,13H2,1H3.
What are the key properties of ethyl 2-amino-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;ethyl 2-(benzhydrylideneamino)acetate?
ethyl 2-amino-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;ethyl 2-(benzhydrylideneamino)acetate has a molecular weight of 604.53 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;ethyl 2-(benzhydrylideneamino)acetate is sourced from PubChem (CID 160766950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).