benzyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

C19H29BO4 — CID 164681250

IUPACbenzyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
SMILESCC[C@H](CCC(=O)OCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H29BO4/c1-6-16(20-23-18(2,3)19(4,5)24-20)12-13-17(21)22-14-15-10-8-7-9-11-15/h7-11,16H,6,12-14H2,1-5H3/t16-/m1/s1
InChIKeyWPKUTMFAAOZXFO-MRXNPFEDSA-N
MW332.25 g/mol
LogP4.38
Rot. Bonds7

About benzyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

benzyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (PubChem CID 164681250) has the molecular formula C19H29BO4 and a molecular weight of 332.25 g/mol. Its IUPAC name is benzyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.

Molecular Properties

Compound Namebenzyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
PubChem CID164681250
Molecular FormulaC19H29BO4
Molecular Weight332.25 g/mol
Exact Mass332.22
IUPAC Namebenzyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
SMILESCC[C@H](CCC(=O)OCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H29BO4/c1-6-16(20-23-18(2,3)19(4,5)24-20)12-13-17(21)22-14-15-10-8-7-9-11-15/h7-11,16H,6,12-14H2,1-5H3/t16-/m1/s1
InChIKeyWPKUTMFAAOZXFO-MRXNPFEDSA-N
XLogP4.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 54.38
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

benzyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanoate
CID 164681739
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
benzyl (4S)-4-fluoropentanoate
CID 162416936
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
benzyl 4-amino-5-oxooctanoate
CID 123170480
benzyl (4R,5R)-4,5-dichlorohexanoate
CID 166446710
1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
CID 101179268
benzyl 4-(hexan-3-ylcarbamoylamino)hexanoate
CID 91541011
benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate
CID 170244870
benzyl 4-acetyloxy-4-aminobutanoate
CID 138751106
(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid
CID 70073990

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The IUPAC name of benzyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (CID 164681250) is benzyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.
What is the SMILES notation for benzyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The canonical SMILES for benzyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is CC[C@H](CCC(=O)OCc1ccccc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of benzyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The InChIKey is WPKUTMFAAOZXFO-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H29BO4/c1-6-16(20-23-18(2,3)19(4,5)24-20)12-13-17(21)22-14-15-10-8-7-9-11-15/h7-11,16H,6,12-14H2,1-5H3/t16-/m1/s1.
What are the key properties of benzyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
benzyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate has a molecular weight of 332.25 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is sourced from PubChem (CID 164681250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).