1-(5-boronopyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid

C11H16BN3O4 — CID 131849163

IUPAC1-(5-boronopyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ncc(B(O)O)cn2)CC1
InChIInChI=1S/C11H16BN3O4/c1-11(9(16)17)2-4-15(5-3-11)10-13-6-8(7-14-10)12(18)19/h6-7,18-19H,2-5H2,1H3,(H,16,17)
InChIKeyCLHRNOFYYHURHY-UHFFFAOYSA-N
MW265.08 g/mol
LogP-1.15
Rot. Bonds3

About 1-(5-boronopyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid

1-(5-boronopyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid (PubChem CID 131849163) has the molecular formula C11H16BN3O4 and a molecular weight of 265.08 g/mol. Its IUPAC name is 1-(5-boronopyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-boronopyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
PubChem CID131849163
Molecular FormulaC11H16BN3O4
Molecular Weight265.08 g/mol
Exact Mass265.12
IUPAC Name1-(5-boronopyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ncc(B(O)O)cn2)CC1
InChIInChI=1S/C11H16BN3O4/c1-11(9(16)17)2-4-15(5-3-11)10-13-6-8(7-14-10)12(18)19/h6-7,18-19H,2-5H2,1H3,(H,16,17)
InChIKeyCLHRNOFYYHURHY-UHFFFAOYSA-N
XLogP-1.15
TPSA106.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.08
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 1-(5-boronopyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(5-boronopyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid (CID 131849163) is 1-(5-boronopyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-boronopyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-boronopyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(c2ncc(B(O)O)cn2)CC1.
What is the InChIKey of 1-(5-boronopyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid?
The InChIKey is CLHRNOFYYHURHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BN3O4/c1-11(9(16)17)2-4-15(5-3-11)10-13-6-8(7-14-10)12(18)19/h6-7,18-19H,2-5H2,1H3,(H,16,17).
What are the key properties of 1-(5-boronopyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid?
1-(5-boronopyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid has a molecular weight of 265.08 g/mol, XLogP of -1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-boronopyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 131849163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).