[3-(2-methoxy-2-oxoethyl)piperazin-1-yl]-methylborinic acid

C8H17BN2O3 — CID 20644507

IUPAC[3-(2-methoxy-2-oxoethyl)piperazin-1-yl]-methylborinic acid
SMILESCOC(=O)CC1CN(B(C)O)CCN1
InChIInChI=1S/C8H17BN2O3/c1-9(13)11-4-3-10-7(6-11)5-8(12)14-2/h7,10,13H,3-6H2,1-2H3
InChIKeyWPZLDZFVLIKCLF-UHFFFAOYSA-N
MW200.05 g/mol
LogP-1.07
Rot. Bonds3

About [3-(2-methoxy-2-oxoethyl)piperazin-1-yl]-methylborinic acid

[3-(2-methoxy-2-oxoethyl)piperazin-1-yl]-methylborinic acid (PubChem CID 20644507) has the molecular formula C8H17BN2O3 and a molecular weight of 200.05 g/mol. Its IUPAC name is [3-(2-methoxy-2-oxoethyl)piperazin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[3-(2-methoxy-2-oxoethyl)piperazin-1-yl]-methylborinic acid
PubChem CID20644507
Molecular FormulaC8H17BN2O3
Molecular Weight200.05 g/mol
Exact Mass200.13
IUPAC Name[3-(2-methoxy-2-oxoethyl)piperazin-1-yl]-methylborinic acid
SMILESCOC(=O)CC1CN(B(C)O)CCN1
InChIInChI=1S/C8H17BN2O3/c1-9(13)11-4-3-10-7(6-11)5-8(12)14-2/h7,10,13H,3-6H2,1-2H3
InChIKeyWPZLDZFVLIKCLF-UHFFFAOYSA-N
XLogP-1.07
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.05
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxy-2-oxoethyl)piperazin-1-yl]-methylborinic acid?
The IUPAC name of [3-(2-methoxy-2-oxoethyl)piperazin-1-yl]-methylborinic acid (CID 20644507) is [3-(2-methoxy-2-oxoethyl)piperazin-1-yl]-methylborinic acid.
What is the SMILES notation for [3-(2-methoxy-2-oxoethyl)piperazin-1-yl]-methylborinic acid?
The canonical SMILES for [3-(2-methoxy-2-oxoethyl)piperazin-1-yl]-methylborinic acid is COC(=O)CC1CN(B(C)O)CCN1.
What is the InChIKey of [3-(2-methoxy-2-oxoethyl)piperazin-1-yl]-methylborinic acid?
The InChIKey is WPZLDZFVLIKCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BN2O3/c1-9(13)11-4-3-10-7(6-11)5-8(12)14-2/h7,10,13H,3-6H2,1-2H3.
What are the key properties of [3-(2-methoxy-2-oxoethyl)piperazin-1-yl]-methylborinic acid?
[3-(2-methoxy-2-oxoethyl)piperazin-1-yl]-methylborinic acid has a molecular weight of 200.05 g/mol, XLogP of -1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxy-2-oxoethyl)piperazin-1-yl]-methylborinic acid is sourced from PubChem (CID 20644507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).