[3-fluoro-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]boronic acid

C19H29BFNO6 — CID 174230218

IUPAC[3-fluoro-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)NC(C)(Cc1ccc(B(O)O)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29BFNO6/c1-17(2,3)27-15(23)19(7,22-16(24)28-18(4,5)6)11-12-8-9-13(20(25)26)10-14(12)21/h8-10,25-26H,11H2,1-7H3,(H,22,24)
InChIKeyLWQHWRNVZJPBBK-UHFFFAOYSA-N
MW397.25 g/mol
LogP1.67
Rot. Bonds5

About [3-fluoro-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]boronic acid

[3-fluoro-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]boronic acid (PubChem CID 174230218) has the molecular formula C19H29BFNO6 and a molecular weight of 397.25 g/mol. Its IUPAC name is [3-fluoro-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]boronic acid
PubChem CID174230218
Molecular FormulaC19H29BFNO6
Molecular Weight397.25 g/mol
Exact Mass397.21
IUPAC Name[3-fluoro-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)NC(C)(Cc1ccc(B(O)O)cc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29BFNO6/c1-17(2,3)27-15(23)19(7,22-16(24)28-18(4,5)6)11-12-8-9-13(20(25)26)10-14(12)21/h8-10,25-26H,11H2,1-7H3,(H,22,24)
InChIKeyLWQHWRNVZJPBBK-UHFFFAOYSA-N
XLogP1.67
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid
CID 70851199
[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
CID 68785692
[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-fluorophenyl]boronic acid
CID 67513443
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 174941723
[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
CID 124848654
tert-butyl N-[1-(2,5-difluorophenyl)-2-fluoro-3-oxopropan-2-yl]carbamate
CID 123851899
tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate
CID 59988320
tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056802
[4-methoxy-3-[[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]methyl]phenyl]boronic acid
CID 69166165
2-[(2,4-difluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899612

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]boronic acid (CID 174230218) is [3-fluoro-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]boronic acid is CC(C)(C)OC(=O)NC(C)(Cc1ccc(B(O)O)cc1F)C(=O)OC(C)(C)C.
What is the InChIKey of [3-fluoro-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]boronic acid?
The InChIKey is LWQHWRNVZJPBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BFNO6/c1-17(2,3)27-15(23)19(7,22-16(24)28-18(4,5)6)11-12-8-9-13(20(25)26)10-14(12)21/h8-10,25-26H,11H2,1-7H3,(H,22,24).
What are the key properties of [3-fluoro-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]boronic acid?
[3-fluoro-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]boronic acid has a molecular weight of 397.25 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]boronic acid is sourced from PubChem (CID 174230218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).