[(2S)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C19H26BClO6 — CID 172553120

IUPAC[(2S)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCOC(=O)C[C@H](C)OC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cl
InChIInChI=1S/C19H26BClO6/c1-7-24-16(22)10-12(2)25-17(23)14-11-13(8-9-15(14)21)20-26-18(3,4)19(5,6)27-20/h8-9,11-12H,7,10H2,1-6H3/t12-/m0/s1
InChIKeyWTMVVECOLILCDJ-LBPRGKRZSA-N
MW396.68 g/mol
LogP3.14
Rot. Bonds6

About [(2S)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

[(2S)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 172553120) has the molecular formula C19H26BClO6 and a molecular weight of 396.68 g/mol. Its IUPAC name is [(2S)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Name[(2S)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID172553120
Molecular FormulaC19H26BClO6
Molecular Weight396.68 g/mol
Exact Mass396.15
IUPAC Name[(2S)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCOC(=O)C[C@H](C)OC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cl
InChIInChI=1S/C19H26BClO6/c1-7-24-16(22)10-12(2)25-17(23)14-11-13(8-9-15(14)21)20-26-18(3,4)19(5,6)27-20/h8-9,11-12H,7,10H2,1-6H3/t12-/m0/s1
InChIKeyWTMVVECOLILCDJ-LBPRGKRZSA-N
XLogP3.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.68
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172553119
ethyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22032441
ethyl 2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 135393521
ethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010534
ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 124636495
ethyl 3-(3,4-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816981
ethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010524
2-methyl-N-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 164946099
dimethyl (2S)-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate
CID 153440439
ethyl (E)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 135741445
ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate
CID 21111505
ethyl 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 131439092

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of [(2S)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 172553120) is [(2S)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for [(2S)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for [(2S)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CCOC(=O)C[C@H](C)OC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cl.
What is the InChIKey of [(2S)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is WTMVVECOLILCDJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H26BClO6/c1-7-24-16(22)10-12(2)25-17(23)14-11-13(8-9-15(14)21)20-26-18(3,4)19(5,6)27-20/h8-9,11-12H,7,10H2,1-6H3/t12-/m0/s1.
What are the key properties of [(2S)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
[(2S)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 396.68 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 172553120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).