[4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidin-1-yl]-methylborinic acid

C18H29BN2O5 — CID 59066536

IUPAC[4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidin-1-yl]-methylborinic acid
SMILESCOC(=O)CC(C)COc1cc(N)ccc1OC1CCN(B(C)O)CC1
InChIInChI=1S/C18H29BN2O5/c1-13(10-18(22)24-3)12-25-17-11-14(20)4-5-16(17)26-15-6-8-21(9-7-15)19(2)23/h4-5,11,13,15,23H,6-10,12,20H2,1-3H3
InChIKeyHHXOOXPDYFCSNB-UHFFFAOYSA-N
MW364.25 g/mol
LogP1.80
Rot. Bonds8

About [4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidin-1-yl]-methylborinic acid

[4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidin-1-yl]-methylborinic acid (PubChem CID 59066536) has the molecular formula C18H29BN2O5 and a molecular weight of 364.25 g/mol. Its IUPAC name is [4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidin-1-yl]-methylborinic acid
PubChem CID59066536
Molecular FormulaC18H29BN2O5
Molecular Weight364.25 g/mol
Exact Mass364.22
IUPAC Name[4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidin-1-yl]-methylborinic acid
SMILESCOC(=O)CC(C)COc1cc(N)ccc1OC1CCN(B(C)O)CC1
InChIInChI=1S/C18H29BN2O5/c1-13(10-18(22)24-3)12-25-17-11-14(20)4-5-16(17)26-15-6-8-21(9-7-15)19(2)23/h4-5,11,13,15,23H,6-10,12,20H2,1-3H3
InChIKeyHHXOOXPDYFCSNB-UHFFFAOYSA-N
XLogP1.80
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidin-1-yl]-methylborinic acid (CID 59066536) is [4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidin-1-yl]-methylborinic acid is COC(=O)CC(C)COc1cc(N)ccc1OC1CCN(B(C)O)CC1.
What is the InChIKey of [4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidin-1-yl]-methylborinic acid?
The InChIKey is HHXOOXPDYFCSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BN2O5/c1-13(10-18(22)24-3)12-25-17-11-14(20)4-5-16(17)26-15-6-8-21(9-7-15)19(2)23/h4-5,11,13,15,23H,6-10,12,20H2,1-3H3.
What are the key properties of [4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidin-1-yl]-methylborinic acid?
[4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidin-1-yl]-methylborinic acid has a molecular weight of 364.25 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 59066536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).