[4-[4-[C-(5-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]phenoxy]piperidin-1-yl]-methylborinic acid

C19H23BFN3O3 — CID 76696820

IUPAC[4-[4-[C-(5-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]phenoxy]piperidin-1-yl]-methylborinic acid
SMILESCON=C(c1ccc(OC2CCN(B(C)O)CC2)cc1)c1ccc(F)cn1
InChIInChI=1S/C19H23BFN3O3/c1-20(25)24-11-9-17(10-12-24)27-16-6-3-14(4-7-16)19(23-26-2)18-8-5-15(21)13-22-18/h3-8,13,17,25H,9-12H2,1-2H3
InChIKeyTZMYTCJGERYIDO-UHFFFAOYSA-N
MW371.22 g/mol
LogP2.57
Rot. Bonds6

About [4-[4-[C-(5-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]phenoxy]piperidin-1-yl]-methylborinic acid

[4-[4-[C-(5-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]phenoxy]piperidin-1-yl]-methylborinic acid (PubChem CID 76696820) has the molecular formula C19H23BFN3O3 and a molecular weight of 371.22 g/mol. Its IUPAC name is [4-[4-[C-(5-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]phenoxy]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[4-[C-(5-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]phenoxy]piperidin-1-yl]-methylborinic acid
PubChem CID76696820
Molecular FormulaC19H23BFN3O3
Molecular Weight371.22 g/mol
Exact Mass371.18
IUPAC Name[4-[4-[C-(5-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]phenoxy]piperidin-1-yl]-methylborinic acid
SMILESCON=C(c1ccc(OC2CCN(B(C)O)CC2)cc1)c1ccc(F)cn1
InChIInChI=1S/C19H23BFN3O3/c1-20(25)24-11-9-17(10-12-24)27-16-6-3-14(4-7-16)19(23-26-2)18-8-5-15(21)13-22-18/h3-8,13,17,25H,9-12H2,1-2H3
InChIKeyTZMYTCJGERYIDO-UHFFFAOYSA-N
XLogP2.57
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[C-(5-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]phenoxy]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[4-[C-(5-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]phenoxy]piperidin-1-yl]-methylborinic acid (CID 76696820) is [4-[4-[C-(5-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]phenoxy]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[4-[C-(5-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]phenoxy]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[4-[C-(5-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]phenoxy]piperidin-1-yl]-methylborinic acid is CON=C(c1ccc(OC2CCN(B(C)O)CC2)cc1)c1ccc(F)cn1.
What is the InChIKey of [4-[4-[C-(5-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]phenoxy]piperidin-1-yl]-methylborinic acid?
The InChIKey is TZMYTCJGERYIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BFN3O3/c1-20(25)24-11-9-17(10-12-24)27-16-6-3-14(4-7-16)19(23-26-2)18-8-5-15(21)13-22-18/h3-8,13,17,25H,9-12H2,1-2H3.
What are the key properties of [4-[4-[C-(5-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]phenoxy]piperidin-1-yl]-methylborinic acid?
[4-[4-[C-(5-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]phenoxy]piperidin-1-yl]-methylborinic acid has a molecular weight of 371.22 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[C-(5-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]phenoxy]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 76696820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).