[2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid

C13H20BN3O5 — CID 131735236

IUPAC[2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid
SMILESCCOC(=O)C1(CO)CCN(c2ncc(B(O)O)cn2)CC1
InChIInChI=1S/C13H20BN3O5/c1-2-22-11(19)13(9-18)3-5-17(6-4-13)12-15-7-10(8-16-12)14(20)21/h7-8,18,20-21H,2-6,9H2,1H3
InChIKeyXBEKHBVFZLBFRM-UHFFFAOYSA-N
MW309.13 g/mol
LogP-1.70
Rot. Bonds5

About [2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid

[2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid (PubChem CID 131735236) has the molecular formula C13H20BN3O5 and a molecular weight of 309.13 g/mol. Its IUPAC name is [2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid
PubChem CID131735236
Molecular FormulaC13H20BN3O5
Molecular Weight309.13 g/mol
Exact Mass309.15
IUPAC Name[2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid
SMILESCCOC(=O)C1(CO)CCN(c2ncc(B(O)O)cn2)CC1
InChIInChI=1S/C13H20BN3O5/c1-2-22-11(19)13(9-18)3-5-17(6-4-13)12-15-7-10(8-16-12)14(20)21/h7-8,18,20-21H,2-6,9H2,1H3
InChIKeyXBEKHBVFZLBFRM-UHFFFAOYSA-N
XLogP-1.70
TPSA116.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 [2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid (CID 131735236) is [2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid is CCOC(=O)C1(CO)CCN(c2ncc(B(O)O)cn2)CC1.
What is the InChIKey of [2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid?
The InChIKey is XBEKHBVFZLBFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BN3O5/c1-2-22-11(19)13(9-18)3-5-17(6-4-13)12-15-7-10(8-16-12)14(20)21/h7-8,18,20-21H,2-6,9H2,1H3.
What are the key properties of [2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid?
[2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid has a molecular weight of 309.13 g/mol, XLogP of -1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-ethoxycarbonyl-4-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 131735236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).