[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indol-3-yl]oxyboronic acid

C18H25BN2O5 — CID 175503575

IUPAC[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indol-3-yl]oxyboronic acid
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(OB(O)O)c3ccccc32)CC1
InChIInChI=1S/C18H25BN2O5/c1-18(2,3)25-17(22)20-10-8-13(9-11-20)21-12-16(26-19(23)24)14-6-4-5-7-15(14)21/h4-7,12-13,23-24H,8-11H2,1-3H3
InChIKeySNSFHYLWZUHUQG-UHFFFAOYSA-N
MW360.22 g/mol
LogP2.56
Rot. Bonds3

About [1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indol-3-yl]oxyboronic acid

[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indol-3-yl]oxyboronic acid (PubChem CID 175503575) has the molecular formula C18H25BN2O5 and a molecular weight of 360.22 g/mol. Its IUPAC name is [1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indol-3-yl]oxyboronic acid.

Molecular Properties

Compound Name[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indol-3-yl]oxyboronic acid
PubChem CID175503575
Molecular FormulaC18H25BN2O5
Molecular Weight360.22 g/mol
Exact Mass360.19
IUPAC Name[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indol-3-yl]oxyboronic acid
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(OB(O)O)c3ccccc32)CC1
InChIInChI=1S/C18H25BN2O5/c1-18(2,3)25-17(22)20-10-8-13(9-11-20)21-12-16(26-19(23)24)14-6-4-5-7-15(14)21/h4-7,12-13,23-24H,8-11H2,1-3H3
InChIKeySNSFHYLWZUHUQG-UHFFFAOYSA-N
XLogP2.56
TPSA84.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indol-3-yl]oxyboronic acid with MolForge

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Related Compounds

tert-butyl 4-(3-oxo-2H-indazol-1-yl)piperidine-1-carboxylate
CID 155248638
tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate
CID 178042915
tert-butyl 4-(3-cyano-5-nitroindol-1-yl)piperidine-1-carboxylate
CID 86708640
tert-butyl 4-(2-hydroxy-2,3-dihydrobenzimidazol-1-yl)piperidine-1-carboxylate
CID 126544996
tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxynaphthalen-1-yl]piperazine-1-carboxylate
CID 130367060
tert-butyl 4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylate
CID 67472855
tert-butyl 4-(6-amino-5-fluoro-1-hydroxyisoindol-2-yl)piperidine-1-carboxylate
CID 123927193
tert-butyl 4-[3-(3-bromopropyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 71650694
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate
CID 170740823
tert-butyl 4-(4-hydroxynaphthalen-1-yl)piperidine-1-carboxylate
CID 130377896
tert-butyl 4-(4-hydroxy-2-oxo-1-pyridinyl)piperidine-1-carboxylate
CID 171497821

Frequently Asked Questions

What is the IUPAC name of [1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indol-3-yl]oxyboronic acid?
The IUPAC name of [1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indol-3-yl]oxyboronic acid (CID 175503575) is [1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indol-3-yl]oxyboronic acid.
What is the SMILES notation for [1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indol-3-yl]oxyboronic acid?
The canonical SMILES for [1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indol-3-yl]oxyboronic acid is CC(C)(C)OC(=O)N1CCC(n2cc(OB(O)O)c3ccccc32)CC1.
What is the InChIKey of [1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indol-3-yl]oxyboronic acid?
The InChIKey is SNSFHYLWZUHUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O5/c1-18(2,3)25-17(22)20-10-8-13(9-11-20)21-12-16(26-19(23)24)14-6-4-5-7-15(14)21/h4-7,12-13,23-24H,8-11H2,1-3H3.
What are the key properties of [1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indol-3-yl]oxyboronic acid?
[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indol-3-yl]oxyboronic acid has a molecular weight of 360.22 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indol-3-yl]oxyboronic acid is sourced from PubChem (CID 175503575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).