[4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid

C22H27BClNO4 — CID 16658019

IUPAC[4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Cl)cc2)(c2ccc(B(O)O)cc2)CC1
InChIInChI=1S/C22H27BClNO4/c1-21(2,3)29-20(26)25-14-12-22(13-15-25,17-6-10-19(24)11-7-17)16-4-8-18(9-5-16)23(27)28/h4-11,27-28H,12-15H2,1-3H3
InChIKeyRAEHMDSQIFTMIO-UHFFFAOYSA-N
MW415.73 g/mol
LogP3.34
Rot. Bonds3

About [4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid

[4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid (PubChem CID 16658019) has the molecular formula C22H27BClNO4 and a molecular weight of 415.73 g/mol. Its IUPAC name is [4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid
PubChem CID16658019
Molecular FormulaC22H27BClNO4
Molecular Weight415.73 g/mol
Exact Mass415.17
IUPAC Name[4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Cl)cc2)(c2ccc(B(O)O)cc2)CC1
InChIInChI=1S/C22H27BClNO4/c1-21(2,3)29-20(26)25-14-12-22(13-15-25,17-6-10-19(24)11-7-17)16-4-8-18(9-5-16)23(27)28/h4-11,27-28H,12-15H2,1-3H3
InChIKeyRAEHMDSQIFTMIO-UHFFFAOYSA-N
XLogP3.34
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.73
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1R,6S)-6-(4-chlorophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124561978
tert-butyl 4-(4-chlorophenyl)-3-ethyl-4-hydroxypiperidine-1-carboxylate
CID 66757895
tert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate
CID 66758561
tert-butyl 4-(4-chlorophenyl)-4-(propan-2-ylsulfinylamino)piperidine-1-carboxylate
CID 71512172
tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 70883065
tert-butyl 3-(4-chlorophenyl)-3-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 141120401
tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256002
tert-butyl 4-(4-chlorophenyl)-4-[4-[5-cyclopropyl-1-(dimethylsulfamoyl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate
CID 59446723
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-(aminomethyl)-4-(4-chlorophenyl)piperidine-1-carboxylate;4-[1-(4-chlorophenyl)cyclohexyl]butan-2-one
CID 160917447
tert-butyl 4-(4-chlorophenyl)-4-[[4-(trifluoromethyl)phenyl]sulfanylamino]piperidine-1-carboxylate
CID 167200248
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid?
The IUPAC name of [4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid (CID 16658019) is [4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid?
The canonical SMILES for [4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid is CC(C)(C)OC(=O)N1CCC(c2ccc(Cl)cc2)(c2ccc(B(O)O)cc2)CC1.
What is the InChIKey of [4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid?
The InChIKey is RAEHMDSQIFTMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BClNO4/c1-21(2,3)29-20(26)25-14-12-22(13-15-25,17-6-10-19(24)11-7-17)16-4-8-18(9-5-16)23(27)28/h4-11,27-28H,12-15H2,1-3H3.
What are the key properties of [4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid?
[4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid has a molecular weight of 415.73 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid is sourced from PubChem (CID 16658019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).