[4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid

C18H29BN2O4 — CID 68733520

IUPAC[4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
SMILESCC1CN(Cc2ccc(B(O)O)cc2)CC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29BN2O4/c1-13-10-20(12-15-6-8-16(9-7-15)19(23)24)11-14(2)21(13)17(22)25-18(3,4)5/h6-9,13-14,23-24H,10-12H2,1-5H3
InChIKeyVKXOPXOQFUFZPP-UHFFFAOYSA-N
MW348.25 g/mol
LogP1.20
Rot. Bonds3

About [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid

[4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid (PubChem CID 68733520) has the molecular formula C18H29BN2O4 and a molecular weight of 348.25 g/mol. Its IUPAC name is [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
PubChem CID68733520
Molecular FormulaC18H29BN2O4
Molecular Weight348.25 g/mol
Exact Mass348.22
IUPAC Name[4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
SMILESCC1CN(Cc2ccc(B(O)O)cc2)CC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29BN2O4/c1-13-10-20(12-15-6-8-16(9-7-15)19(23)24)11-14(2)21(13)17(22)25-18(3,4)5/h6-9,13-14,23-24H,10-12H2,1-5H3
InChIKeyVKXOPXOQFUFZPP-UHFFFAOYSA-N
XLogP1.20
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S,6R)-2,6-dimethyl-4-[(4-nitrosophenyl)methyl]piperazine-1-carboxylate
CID 88862536
tert-butyl (2R,6S)-4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate
CID 25224206
tert-butyl 3-[(4-isocyanophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 123747514
[4-[[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]methyl]phenyl]boronic acid
CID 86222815
tert-butyl (2S,6R)-4-(cyanomethyl)-2,6-dimethylpiperazine-1-carboxylate
CID 121316996
2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid
CID 68947115
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
(2S,6R)-4-[[4-(hydroxymethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 175185866
tert-butyl 2-[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]acetate
CID 121207703
tert-butyl 4-(4-tert-butylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 129258263
tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129276127
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723

Frequently Asked Questions

What is the IUPAC name of [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid (CID 68733520) is [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid is CC1CN(Cc2ccc(B(O)O)cc2)CC(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid?
The InChIKey is VKXOPXOQFUFZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BN2O4/c1-13-10-20(12-15-6-8-16(9-7-15)19(23)24)11-14(2)21(13)17(22)25-18(3,4)5/h6-9,13-14,23-24H,10-12H2,1-5H3.
What are the key properties of [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid?
[4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid has a molecular weight of 348.25 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 68733520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).