[2-chloro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C22H36BClN2O5 — CID 75492954

IUPAC[2-chloro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)c(B(O)OC(C)(C)C(C)(C)O)c2)CC1
InChIInChI=1S/C22H36BClN2O5/c1-20(2,3)30-19(27)26-12-10-25(11-13-26)15-16-8-9-18(24)17(14-16)23(29)31-22(6,7)21(4,5)28/h8-9,14,28-29H,10-13,15H2,1-7H3
InChIKeyAFFUJDUOMSALJH-UHFFFAOYSA-N
MW454.80 g/mol
LogP2.65
Rot. Bonds6

About [2-chloro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

[2-chloro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 75492954) has the molecular formula C22H36BClN2O5 and a molecular weight of 454.80 g/mol. Its IUPAC name is [2-chloro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name[2-chloro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID75492954
Molecular FormulaC22H36BClN2O5
Molecular Weight454.80 g/mol
Exact Mass454.24
IUPAC Name[2-chloro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)c(B(O)OC(C)(C)C(C)(C)O)c2)CC1
InChIInChI=1S/C22H36BClN2O5/c1-20(2,3)30-19(27)26-12-10-25(11-13-26)15-16-8-9-18(24)17(14-16)23(29)31-22(6,7)21(4,5)28/h8-9,14,28-29H,10-13,15H2,1-7H3
InChIKeyAFFUJDUOMSALJH-UHFFFAOYSA-N
XLogP2.65
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.80
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-chloro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid with MolForge

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Related Compounds

tert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 135320754
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylbenzoic acid
CID 118695318
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 157379950
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of [2-chloro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 75492954) is [2-chloro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for [2-chloro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for [2-chloro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)c(B(O)OC(C)(C)C(C)(C)O)c2)CC1.
What is the InChIKey of [2-chloro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is AFFUJDUOMSALJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36BClN2O5/c1-20(2,3)30-19(27)26-12-10-25(11-13-26)15-16-8-9-18(24)17(14-16)23(29)31-22(6,7)21(4,5)28/h8-9,14,28-29H,10-13,15H2,1-7H3.
What are the key properties of [2-chloro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
[2-chloro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 454.80 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 75492954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).