N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide

C17H24BNO3 — CID 59299005

IUPACN-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
SMILESCC1(C)OB(c2cccc(CNC(=O)C3CC3)c2)OC1(C)C
InChIInChI=1S/C17H24BNO3/c1-16(2)17(3,4)22-18(21-16)14-7-5-6-12(10-14)11-19-15(20)13-8-9-13/h5-7,10,13H,8-9,11H2,1-4H3,(H,19,20)
InChIKeySVZVWAUJCUKOQU-UHFFFAOYSA-N
MW301.19 g/mol
LogP2.01
Rot. Bonds4

About N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide

N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide (PubChem CID 59299005) has the molecular formula C17H24BNO3 and a molecular weight of 301.19 g/mol. Its IUPAC name is N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
PubChem CID59299005
Molecular FormulaC17H24BNO3
Molecular Weight301.19 g/mol
Exact Mass301.18
IUPAC NameN-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
SMILESCC1(C)OB(c2cccc(CNC(=O)C3CC3)c2)OC1(C)C
InChIInChI=1S/C17H24BNO3/c1-16(2)17(3,4)22-18(21-16)14-7-5-6-12(10-14)11-19-15(20)13-8-9-13/h5-7,10,13H,8-9,11H2,1-4H3,(H,19,20)
InChIKeySVZVWAUJCUKOQU-UHFFFAOYSA-N
XLogP2.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 140923254
N-[[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 140923263
N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
CID 138040146
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]formamide
CID 144769662
tert-butyl carbamate;[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylcarbamic acid
CID 68978955
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide
CID 66524077
2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfamoyl]acetamide
CID 156816664
4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783652
N-[3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide
CID 174065660
N-[(3-methylphenyl)methyl]cyclopentanecarboxamide
CID 39985159
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206
4-amino-N-[(3-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 60912945

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide (CID 59299005) is N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide is CC1(C)OB(c2cccc(CNC(=O)C3CC3)c2)OC1(C)C.
What is the InChIKey of N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide?
The InChIKey is SVZVWAUJCUKOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BNO3/c1-16(2)17(3,4)22-18(21-16)14-7-5-6-12(10-14)11-19-15(20)13-8-9-13/h5-7,10,13H,8-9,11H2,1-4H3,(H,19,20).
What are the key properties of N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide?
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 301.19 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 59299005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).