cyclopropylmethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

C18H25BO4 — CID 66961511

IUPACcyclopropylmethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
SMILESCC1(C)OB(c2ccc(CC(=O)OCC3CC3)cc2)OC1(C)C
InChIInChI=1S/C18H25BO4/c1-17(2)18(3,4)23-19(22-17)15-9-7-13(8-10-15)11-16(20)21-12-14-5-6-14/h7-10,14H,5-6,11-12H2,1-4H3
InChIKeyJNSGTBNZXZWUJF-UHFFFAOYSA-N
MW316.21 g/mol
LogP2.48
Rot. Bonds5

About cyclopropylmethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

cyclopropylmethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (PubChem CID 66961511) has the molecular formula C18H25BO4 and a molecular weight of 316.21 g/mol. Its IUPAC name is cyclopropylmethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.

Molecular Properties

Compound Namecyclopropylmethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
PubChem CID66961511
Molecular FormulaC18H25BO4
Molecular Weight316.21 g/mol
Exact Mass316.18
IUPAC Namecyclopropylmethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
SMILESCC1(C)OB(c2ccc(CC(=O)OCC3CC3)cc2)OC1(C)C
InChIInChI=1S/C18H25BO4/c1-17(2)18(3,4)23-19(22-17)15-9-7-13(8-10-15)11-16(20)21-12-14-5-6-14/h7-10,14H,5-6,11-12H2,1-4H3
InChIKeyJNSGTBNZXZWUJF-UHFFFAOYSA-N
XLogP2.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 52.48
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

N-(oxan-4-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 69351117
N-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 11483451
(1-benzylpiperidin-4-yl)methyl 2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 145440096
tert-butyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939176
2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione
CID 135078656
9H-fluoren-9-ylmethyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939188
1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one
CID 163503565
benzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate
CID 58195019
2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]acetate
CID 56971727
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]acetate
CID 162266932
cyclohexylmethyl 2-(4-sulfanylphenyl)acetate
CID 107018726
methyl (2S)-2-amino-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 75487352

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The IUPAC name of cyclopropylmethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (CID 66961511) is cyclopropylmethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.
What is the SMILES notation for cyclopropylmethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The canonical SMILES for cyclopropylmethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is CC1(C)OB(c2ccc(CC(=O)OCC3CC3)cc2)OC1(C)C.
What is the InChIKey of cyclopropylmethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The InChIKey is JNSGTBNZXZWUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BO4/c1-17(2)18(3,4)23-19(22-17)15-9-7-13(8-10-15)11-16(20)21-12-14-5-6-14/h7-10,14H,5-6,11-12H2,1-4H3.
What are the key properties of cyclopropylmethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
cyclopropylmethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate has a molecular weight of 316.21 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is sourced from PubChem (CID 66961511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).