ethyl (3S)-3-(tert-butylsulfinylmethylideneamino)-3-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

C23H35BFNO5S — CID 156728699

IUPACethyl (3S)-3-(tert-butylsulfinylmethylideneamino)-3-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](/N=C/S(=O)C(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1F
InChIInChI=1S/C23H35BFNO5S/c1-10-29-19(27)13-18(26-14-32(28)21(3,4)5)17-12-16(11-15(2)20(17)25)24-30-22(6,7)23(8,9)31-24/h11-12,14,18H,10,13H2,1-9H3/b26-14+/t18-,32?/m0/s1
InChIKeyYUMJOXZQEXJVID-BHBUAEPISA-N
MW467.41 g/mol
LogP4.00
Rot. Bonds7

About ethyl (3S)-3-(tert-butylsulfinylmethylideneamino)-3-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

ethyl (3S)-3-(tert-butylsulfinylmethylideneamino)-3-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate (PubChem CID 156728699) has the molecular formula C23H35BFNO5S and a molecular weight of 467.41 g/mol. Its IUPAC name is ethyl (3S)-3-(tert-butylsulfinylmethylideneamino)-3-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(tert-butylsulfinylmethylideneamino)-3-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
PubChem CID156728699
Molecular FormulaC23H35BFNO5S
Molecular Weight467.41 g/mol
Exact Mass467.23
IUPAC Nameethyl (3S)-3-(tert-butylsulfinylmethylideneamino)-3-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
SMILESCCOC(=O)C[C@H](/N=C/S(=O)C(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1F
InChIInChI=1S/C23H35BFNO5S/c1-10-29-19(27)13-18(26-14-32(28)21(3,4)5)17-12-16(11-15(2)20(17)25)24-30-22(6,7)23(8,9)31-24/h11-12,14,18H,10,13H2,1-9H3/b26-14+/t18-,32?/m0/s1
InChIKeyYUMJOXZQEXJVID-BHBUAEPISA-N
XLogP4.00
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[[(1S)-3-ethoxy-1-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxopropyl]amino]-oxidosulfanium
CID 175753337
ethyl (3S)-3-amino-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]propanoate
CID 156728204
ethyl (3R)-3-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174014181
2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973158
[(2S)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172553120
5-O-tert-butyl 1-O-ethyl (3R)-3-(3-bromophenyl)pentanedioate;5-O-tert-butyl 1-O-ethyl (3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanedioate
CID 158602733
ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate
CID 170816762
ethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816995
ethyl 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 131439092
ethyl (E)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 135741445
[(2R)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172553119
ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-ethylbutanoate
CID 140722311

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(tert-butylsulfinylmethylideneamino)-3-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-(tert-butylsulfinylmethylideneamino)-3-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate (CID 156728699) is ethyl (3S)-3-(tert-butylsulfinylmethylideneamino)-3-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-(tert-butylsulfinylmethylideneamino)-3-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-(tert-butylsulfinylmethylideneamino)-3-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate is CCOC(=O)C[C@H](/N=C/S(=O)C(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1F.
What is the InChIKey of ethyl (3S)-3-(tert-butylsulfinylmethylideneamino)-3-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
The InChIKey is YUMJOXZQEXJVID-BHBUAEPISA-N. The full InChI is InChI=1S/C23H35BFNO5S/c1-10-29-19(27)13-18(26-14-32(28)21(3,4)5)17-12-16(11-15(2)20(17)25)24-30-22(6,7)23(8,9)31-24/h11-12,14,18H,10,13H2,1-9H3/b26-14+/t18-,32?/m0/s1.
What are the key properties of ethyl (3S)-3-(tert-butylsulfinylmethylideneamino)-3-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
ethyl (3S)-3-(tert-butylsulfinylmethylideneamino)-3-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate has a molecular weight of 467.41 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(tert-butylsulfinylmethylideneamino)-3-[2-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate is sourced from PubChem (CID 156728699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).