[(1S)-1-chloro-2-[4,5-difluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethoxy]boronic acid

C14H18BClF2O6 — CID 142772654

IUPAC[(1S)-1-chloro-2-[4,5-difluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethoxy]boronic acid
SMILESCOc1c(C[C@H](Cl)OB(O)O)cc(F)c(F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C14H18BClF2O6/c1-14(2,3)23-13(19)10-11(18)8(17)5-7(12(10)22-4)6-9(16)24-15(20)21/h5,9,20-21H,6H2,1-4H3/t9-/m1/s1
InChIKeyWWSBMUMRFYIIGV-SECBINFHSA-N
MW366.55 g/mol
LogP2.02
Rot. Bonds6

About [(1S)-1-chloro-2-[4,5-difluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethoxy]boronic acid

[(1S)-1-chloro-2-[4,5-difluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethoxy]boronic acid (PubChem CID 142772654) has the molecular formula C14H18BClF2O6 and a molecular weight of 366.55 g/mol. Its IUPAC name is [(1S)-1-chloro-2-[4,5-difluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethoxy]boronic acid.

Molecular Properties

Compound Name[(1S)-1-chloro-2-[4,5-difluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethoxy]boronic acid
PubChem CID142772654
Molecular FormulaC14H18BClF2O6
Molecular Weight366.55 g/mol
Exact Mass366.09
IUPAC Name[(1S)-1-chloro-2-[4,5-difluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethoxy]boronic acid
SMILESCOc1c(C[C@H](Cl)OB(O)O)cc(F)c(F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C14H18BClF2O6/c1-14(2,3)23-13(19)10-11(18)8(17)5-7(12(10)22-4)6-9(16)24-15(20)21/h5,9,20-21H,6H2,1-4H3/t9-/m1/s1
InChIKeyWWSBMUMRFYIIGV-SECBINFHSA-N
XLogP2.02
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2,3-difluoro-6-methoxy-5-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
CID 153367847
[(1R)-1-chloro-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethyl]boronic acid
CID 90219217
ethyl 3-fluoro-2-iodo-6-methoxy-5-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate
CID 178095867
3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid
CID 117409697
2,4,5-trifluoro-3-methoxybenzoyl chloride
CID 2775281
1-(chloromethyl)-3,4,5-trifluoro-2-methoxybenzene
CID 131010984
3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117416062
tert-butyl 3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)benzoate
CID 137443720
2-amino-3-(4-chloro-3,5-difluoro-2-methoxyphenyl)propanoic acid
CID 117418267
tert-butyl 5-bromo-2,3-difluoro-6-hydroxybenzoate;tert-butyl 5-bromo-2,3-difluoro-6-methylbenzoate
CID 161185780
tert-butyl (2S)-2-amino-3-(2,5-difluoro-3-iodo-6-methoxyphenyl)propanoate
CID 177062628
tert-butyl 2-methoxy-3,4,5,6-tetramethylbenzoate
CID 159419892

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-chloro-2-[4,5-difluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethoxy]boronic acid?
The IUPAC name of [(1S)-1-chloro-2-[4,5-difluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethoxy]boronic acid (CID 142772654) is [(1S)-1-chloro-2-[4,5-difluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethoxy]boronic acid.
What is the SMILES notation for [(1S)-1-chloro-2-[4,5-difluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethoxy]boronic acid?
The canonical SMILES for [(1S)-1-chloro-2-[4,5-difluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethoxy]boronic acid is COc1c(C[C@H](Cl)OB(O)O)cc(F)c(F)c1C(=O)OC(C)(C)C.
What is the InChIKey of [(1S)-1-chloro-2-[4,5-difluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethoxy]boronic acid?
The InChIKey is WWSBMUMRFYIIGV-SECBINFHSA-N. The full InChI is InChI=1S/C14H18BClF2O6/c1-14(2,3)23-13(19)10-11(18)8(17)5-7(12(10)22-4)6-9(16)24-15(20)21/h5,9,20-21H,6H2,1-4H3/t9-/m1/s1.
What are the key properties of [(1S)-1-chloro-2-[4,5-difluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethoxy]boronic acid?
[(1S)-1-chloro-2-[4,5-difluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethoxy]boronic acid has a molecular weight of 366.55 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-chloro-2-[4,5-difluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethoxy]boronic acid is sourced from PubChem (CID 142772654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).