ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

C17H25BO4 — CID 124636495

IUPACethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
SMILESCCOC(=O)[C@H](C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H25BO4/c1-7-20-15(19)12(2)13-8-10-14(11-9-13)18-21-16(3,4)17(5,6)22-18/h8-12H,7H2,1-6H3/t12-/m1/s1
InChIKeyVYSXNHNLBWPXCZ-GFCCVEGCSA-N
MW304.20 g/mol
LogP2.65
Rot. Bonds4

About ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate (PubChem CID 124636495) has the molecular formula C17H25BO4 and a molecular weight of 304.20 g/mol. Its IUPAC name is ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
PubChem CID124636495
Molecular FormulaC17H25BO4
Molecular Weight304.20 g/mol
Exact Mass304.18
IUPAC Nameethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
SMILESCCOC(=O)[C@H](C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H25BO4/c1-7-20-15(19)12(2)13-8-10-14(11-9-13)18-21-16(3,4)17(5,6)22-18/h8-12H,7H2,1-6H3/t12-/m1/s1
InChIKeyVYSXNHNLBWPXCZ-GFCCVEGCSA-N
XLogP2.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]pentanoate
CID 68776630
4-chloro-2H-phthalazin-1-one;ethyl 2-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]propanoate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;palladium;tetrakis(triphenylphosphane)
CID 158140599
ethyl (2R)-2-(4-iodophenyl)propanoate
CID 129387500
methyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 140611419
ethyl (2S)-2-phenylpropanoate
CID 7204861
2,3-dihydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 171869200
2-[4-[bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175003958
(1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
CID 99773336
ethyl 2-(4-ethoxyphenyl)propanoate
CID 105479148
benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 70805856
ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate
CID 59492972
ethyl (2S)-2-[4-(trimethyl-λ4-sulfanyl)phenyl]propanoate
CID 146342720

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
The IUPAC name of ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate (CID 124636495) is ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
The canonical SMILES for ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate is CCOC(=O)[C@H](C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
The InChIKey is VYSXNHNLBWPXCZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H25BO4/c1-7-20-15(19)12(2)13-8-10-14(11-9-13)18-21-16(3,4)17(5,6)22-18/h8-12H,7H2,1-6H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate has a molecular weight of 304.20 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate is sourced from PubChem (CID 124636495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).