[2-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid

C12H18BN3O6 — CID 142799092

IUPAC[2-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
SMILESCOC(=O)C1(OC)CCN(c2ncc(OB(O)O)cn2)CC1
InChIInChI=1S/C12H18BN3O6/c1-20-10(17)12(21-2)3-5-16(6-4-12)11-14-7-9(8-15-11)22-13(18)19/h7-8,18-19H,3-6H2,1-2H3
InChIKeyUDALXLVXCKKYIT-UHFFFAOYSA-N
MW311.10 g/mol
LogP-1.02
Rot. Bonds5

About [2-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid

[2-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid (PubChem CID 142799092) has the molecular formula C12H18BN3O6 and a molecular weight of 311.10 g/mol. Its IUPAC name is [2-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid.

Molecular Properties

Compound Name[2-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
PubChem CID142799092
Molecular FormulaC12H18BN3O6
Molecular Weight311.10 g/mol
Exact Mass311.13
IUPAC Name[2-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
SMILESCOC(=O)C1(OC)CCN(c2ncc(OB(O)O)cn2)CC1
InChIInChI=1S/C12H18BN3O6/c1-20-10(17)12(21-2)3-5-16(6-4-12)11-14-7-9(8-15-11)22-13(18)19/h7-8,18-19H,3-6H2,1-2H3
InChIKeyUDALXLVXCKKYIT-UHFFFAOYSA-N
XLogP-1.02
TPSA114.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.10
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-fluoro-1-(5-hydroxypyrimidin-2-yl)piperidine-4-carboxylate
CID 90046862
1-(5-Fluoropyrimidin-2-yl)-4-methoxypiperidine-4-carboxylic acid
CID 142476002
[2-[4-Ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid
CID 142793896
[2-(4-Ethoxycarbonyl-4-fluoropiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
CID 142793898
Ethyl 1-(5-bromopyrimidin-2-yl)-4-ethoxypiperidine-4-carboxylate
CID 66976867
1-(5-Bromopyrimidin-2-yl)-4-methoxy-piperidine-4-carboxylic acid
CID 66977208
Methyl 1-(5-bromopyrimidin-2-yl)-4-methoxypiperidine-4-carboxylate
CID 67129308
(2-(4-(Methoxycarbonyl)piperidin-1-yl)pyrimidin-5-yl)boronic acid
CID 75201243
(2-(4-Hydroxy-4-(methoxycarbonyl)piperidin-1-yl)pyrimidin-5-yl)boronic acid
CID 89923822
CID 89923823
CID 89923823
[2-(4-Methoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
CID 89923873
CID 89924546
CID 89924546

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
The IUPAC name of [2-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid (CID 142799092) is [2-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid.
What is the SMILES notation for [2-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
The canonical SMILES for [2-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid is COC(=O)C1(OC)CCN(c2ncc(OB(O)O)cn2)CC1.
What is the InChIKey of [2-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
The InChIKey is UDALXLVXCKKYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BN3O6/c1-20-10(17)12(21-2)3-5-16(6-4-12)11-14-7-9(8-15-11)22-13(18)19/h7-8,18-19H,3-6H2,1-2H3.
What are the key properties of [2-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
[2-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid has a molecular weight of 311.10 g/mol, XLogP of -1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-4-methoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid is sourced from PubChem (CID 142799092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).