[3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid

C13H19BFNO4 — CID 70851199

IUPAC[3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(B(O)O)cc1F
InChIInChI=1S/C13H19BFNO4/c1-8(16-12(17)20-13(2,3)4)10-6-5-9(14(18)19)7-11(10)15/h5-8,18-19H,1-4H3,(H,16,17)/t8-/m1/s1
InChIKeyPQRJAUMRRSMBIS-MRVPVSSYSA-N
MW283.11 g/mol
LogP1.09
Rot. Bonds3

About [3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid

[3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid (PubChem CID 70851199) has the molecular formula C13H19BFNO4 and a molecular weight of 283.11 g/mol. Its IUPAC name is [3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid
PubChem CID70851199
Molecular FormulaC13H19BFNO4
Molecular Weight283.11 g/mol
Exact Mass283.14
IUPAC Name[3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(B(O)O)cc1F
InChIInChI=1S/C13H19BFNO4/c1-8(16-12(17)20-13(2,3)4)10-6-5-9(14(18)19)7-11(10)15/h5-8,18-19H,1-4H3,(H,16,17)/t8-/m1/s1
InChIKeyPQRJAUMRRSMBIS-MRVPVSSYSA-N
XLogP1.09
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.11
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-fluorophenyl]boronic acid
CID 67513443
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl N-[4-[1-(2-fluoro-4-hydroxyphenyl)ethylamino]butan-2-yl]carbamate
CID 107715517
tert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate
CID 9225218
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate
CID 118337483
tert-butyl N-[1-(2-ethyl-3,5-difluorophenyl)ethyl]carbamate
CID 118337488
tert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate
CID 151316382
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]carbamate
CID 90739985
tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 86730150
tert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate
CID 162452517

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid (CID 70851199) is [3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid is C[C@@H](NC(=O)OC(C)(C)C)c1ccc(B(O)O)cc1F.
What is the InChIKey of [3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid?
The InChIKey is PQRJAUMRRSMBIS-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H19BFNO4/c1-8(16-12(17)20-13(2,3)4)10-6-5-9(14(18)19)7-11(10)15/h5-8,18-19H,1-4H3,(H,16,17)/t8-/m1/s1.
What are the key properties of [3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid?
[3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid has a molecular weight of 283.11 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid is sourced from PubChem (CID 70851199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).