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

C23H35BFNO7 — CID 174014181

IUPACethyl (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
SMILESCCOC(=O)C[C@](O)(NC(=O)OC(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1F
InChIInChI=1S/C23H35BFNO7/c1-10-30-17(27)13-23(29,26-19(28)31-20(3,4)5)16-12-15(11-14(2)18(16)25)24-32-21(6,7)22(8,9)33-24/h11-12,29H,10,13H2,1-9H3,(H,26,28)/t23-/m1/s1
InChIKeyHUQWVFKQKKCGDZ-HSZRJFAPSA-N
MW467.34 g/mol
LogP3.06
Rot. Bonds6

About 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

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 (PubChem CID 174014181) has the molecular formula C23H35BFNO7 and a molecular weight of 467.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID174014181
Molecular FormulaC23H35BFNO7
Molecular Weight467.34 g/mol
Exact Mass467.25
IUPAC Nameethyl (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
SMILESCCOC(=O)C[C@](O)(NC(=O)OC(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1F
InChIInChI=1S/C23H35BFNO7/c1-10-30-17(27)13-23(29,26-19(28)31-20(3,4)5)16-12-15(11-14(2)18(16)25)24-32-21(6,7)22(8,9)33-24/h11-12,29H,10,13H2,1-9H3,(H,26,28)/t23-/m1/s1
InChIKeyHUQWVFKQKKCGDZ-HSZRJFAPSA-N
XLogP3.06
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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
2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973158
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]carbamate
CID 23134618
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
tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292
tert-butyl N-[[2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]amino]carbamate
CID 146676052
ethyl (3S)-3-[2-fluoro-5-(5-fluoro-2-hydroxyphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 174270589
tert-butyl N-[3-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate
CID 163359286
tert-butyl 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167739109
tert-butyl N-[2-methyl-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate
CID 123485236

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C[C@](O)(NC(=O)OC(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1F.
What is the InChIKey of 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?
The InChIKey is HUQWVFKQKKCGDZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H35BFNO7/c1-10-30-17(27)13-23(29,26-19(28)31-20(3,4)5)16-12-15(11-14(2)18(16)25)24-32-21(6,7)22(8,9)33-24/h11-12,29H,10,13H2,1-9H3,(H,26,28)/t23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 467.34 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174014181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).