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

C16H25BN2O4 — CID 42609723

IUPAC[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(B(O)O)c2)CC1
InChIInChI=1S/C16H25BN2O4/c1-16(2,3)23-15(20)19-9-7-18(8-10-19)12-13-5-4-6-14(11-13)17(21)22/h4-6,11,21-22H,7-10,12H2,1-3H3
InChIKeyMFEOKQZFYJRCEP-UHFFFAOYSA-N
MW320.20 g/mol
LogP0.42
Rot. Bonds3

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

[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid (PubChem CID 42609723) has the molecular formula C16H25BN2O4 and a molecular weight of 320.20 g/mol. Its IUPAC name is [3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
PubChem CID42609723
Molecular FormulaC16H25BN2O4
Molecular Weight320.20 g/mol
Exact Mass320.19
IUPAC Name[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(B(O)O)c2)CC1
InChIInChI=1S/C16H25BN2O4/c1-16(2,3)23-15(20)19-9-7-18(8-10-19)12-13-5-4-6-14(11-13)17(21)22/h4-6,11,21-22H,7-10,12H2,1-3H3
InChIKeyMFEOKQZFYJRCEP-UHFFFAOYSA-N
XLogP0.42
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 168512697
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 171675527
tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 68725390
3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid
CID 170979907
tert-butyl 3,12-bis[(3-methylphenyl)methyl]-3,7,12,18-tetrazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7-carboxylate
CID 15305114
tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
CID 157205694
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid (CID 42609723) is [3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid is CC(C)(C)OC(=O)N1CCN(Cc2cccc(B(O)O)c2)CC1.
What is the InChIKey of [3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid?
The InChIKey is MFEOKQZFYJRCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BN2O4/c1-16(2,3)23-15(20)19-9-7-18(8-10-19)12-13-5-4-6-14(11-13)17(21)22/h4-6,11,21-22H,7-10,12H2,1-3H3.
What are the key properties of [3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid?
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid has a molecular weight of 320.20 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 42609723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).