[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-fluorophenyl]boronic acid

C12H17BFNO4 — CID 67513443

IUPAC[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-fluorophenyl]boronic acid
SMILESCC(C)(C)OC(=O)C(N)c1ccc(B(O)O)cc1F
InChIInChI=1S/C12H17BFNO4/c1-12(2,3)19-11(16)10(15)8-5-4-7(13(17)18)6-9(8)14/h4-6,10,17-18H,15H2,1-3H3
InChIKeyPFMICDOTQCULJC-UHFFFAOYSA-N
MW269.08 g/mol
LogP-0.15
Rot. Bonds3

About [4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-fluorophenyl]boronic acid

[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-fluorophenyl]boronic acid (PubChem CID 67513443) has the molecular formula C12H17BFNO4 and a molecular weight of 269.08 g/mol. Its IUPAC name is [4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-fluorophenyl]boronic acid
PubChem CID67513443
Molecular FormulaC12H17BFNO4
Molecular Weight269.08 g/mol
Exact Mass269.12
IUPAC Name[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-fluorophenyl]boronic acid
SMILESCC(C)(C)OC(=O)C(N)c1ccc(B(O)O)cc1F
InChIInChI=1S/C12H17BFNO4/c1-12(2,3)19-11(16)10(15)8-5-4-7(13(17)18)6-9(8)14/h4-6,10,17-18H,15H2,1-3H3
InChIKeyPFMICDOTQCULJC-UHFFFAOYSA-N
XLogP-0.15
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.08
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate
CID 151116250
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 67299553
[5-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]boronic acid
CID 99866218
[3-fluoro-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]boronic acid
CID 174230218
(4-tert-butyl-3-fluorophenyl)boronic acid
CID 140655563
2-amino-3-(4-borono-2-fluorophenyl)-2-methylpropanoic acid
CID 175991442
[6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalen-2-yl]boronic acid
CID 133059658
[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
CID 68785692
tert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride
CID 76853764
2-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophen-2-yl]acetic acid
CID 70634863
tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455

Frequently Asked Questions

What is the IUPAC name of [4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-fluorophenyl]boronic acid?
The IUPAC name of [4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-fluorophenyl]boronic acid (CID 67513443) is [4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-fluorophenyl]boronic acid.
What is the SMILES notation for [4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-fluorophenyl]boronic acid?
The canonical SMILES for [4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-fluorophenyl]boronic acid is CC(C)(C)OC(=O)C(N)c1ccc(B(O)O)cc1F.
What is the InChIKey of [4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-fluorophenyl]boronic acid?
The InChIKey is PFMICDOTQCULJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BFNO4/c1-12(2,3)19-11(16)10(15)8-5-4-7(13(17)18)6-9(8)14/h4-6,10,17-18H,15H2,1-3H3.
What are the key properties of [4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-fluorophenyl]boronic acid?
[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-fluorophenyl]boronic acid has a molecular weight of 269.08 g/mol, XLogP of -0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-fluorophenyl]boronic acid is sourced from PubChem (CID 67513443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).