[(1R)-1-chloro-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethyl]boronic acid

C14H20BClO5 — CID 90219217

IUPAC[(1R)-1-chloro-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethyl]boronic acid
SMILESCOc1c(C[C@H](Cl)B(O)O)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C14H20BClO5/c1-14(2,3)21-13(17)10-7-5-6-9(12(10)20-4)8-11(16)15(18)19/h5-7,11,18-19H,8H2,1-4H3/t11-/m0/s1
InChIKeyGTQUHYYVALBCJI-NSHDSACASA-N
MW314.57 g/mol
LogP1.81
Rot. Bonds5

About [(1R)-1-chloro-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethyl]boronic acid

[(1R)-1-chloro-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethyl]boronic acid (PubChem CID 90219217) has the molecular formula C14H20BClO5 and a molecular weight of 314.57 g/mol. Its IUPAC name is [(1R)-1-chloro-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-chloro-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethyl]boronic acid
PubChem CID90219217
Molecular FormulaC14H20BClO5
Molecular Weight314.57 g/mol
Exact Mass314.11
IUPAC Name[(1R)-1-chloro-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethyl]boronic acid
SMILESCOc1c(C[C@H](Cl)B(O)O)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C14H20BClO5/c1-14(2,3)21-13(17)10-7-5-6-9(12(10)20-4)8-11(16)15(18)19/h5-7,11,18-19H,8H2,1-4H3/t11-/m0/s1
InChIKeyGTQUHYYVALBCJI-NSHDSACASA-N
XLogP1.81
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.57
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-chloro-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethyl]boronic acid?
The IUPAC name of [(1R)-1-chloro-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethyl]boronic acid (CID 90219217) is [(1R)-1-chloro-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-chloro-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethyl]boronic acid?
The canonical SMILES for [(1R)-1-chloro-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethyl]boronic acid is COc1c(C[C@H](Cl)B(O)O)cccc1C(=O)OC(C)(C)C.
What is the InChIKey of [(1R)-1-chloro-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethyl]boronic acid?
The InChIKey is GTQUHYYVALBCJI-NSHDSACASA-N. The full InChI is InChI=1S/C14H20BClO5/c1-14(2,3)21-13(17)10-7-5-6-9(12(10)20-4)8-11(16)15(18)19/h5-7,11,18-19H,8H2,1-4H3/t11-/m0/s1.
What are the key properties of [(1R)-1-chloro-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethyl]boronic acid?
[(1R)-1-chloro-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethyl]boronic acid has a molecular weight of 314.57 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-chloro-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethyl]boronic acid is sourced from PubChem (CID 90219217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).