[2-(4-methoxycarbonyl-4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid

C14H22BN3O5 — CID 142799090

IUPAC[2-(4-methoxycarbonyl-4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
SMILESCOC(=O)C1(C(C)C)CCN(c2ncc(OB(O)O)cn2)CC1
InChIInChI=1S/C14H22BN3O5/c1-10(2)14(12(19)22-3)4-6-18(7-5-14)13-16-8-11(9-17-13)23-15(20)21/h8-10,20-21H,4-7H2,1-3H3
InChIKeyCZBMPGFXPFNQRY-UHFFFAOYSA-N
MW323.16 g/mol
LogP0.24
Rot. Bonds5

About [2-(4-methoxycarbonyl-4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid

[2-(4-methoxycarbonyl-4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid (PubChem CID 142799090) has the molecular formula C14H22BN3O5 and a molecular weight of 323.16 g/mol. Its IUPAC name is [2-(4-methoxycarbonyl-4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid.

Molecular Properties

Compound Name[2-(4-methoxycarbonyl-4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
PubChem CID142799090
Molecular FormulaC14H22BN3O5
Molecular Weight323.16 g/mol
Exact Mass323.17
IUPAC Name[2-(4-methoxycarbonyl-4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
SMILESCOC(=O)C1(C(C)C)CCN(c2ncc(OB(O)O)cn2)CC1
InChIInChI=1S/C14H22BN3O5/c1-10(2)14(12(19)22-3)4-6-18(7-5-14)13-16-8-11(9-17-13)23-15(20)21/h8-10,20-21H,4-7H2,1-3H3
InChIKeyCZBMPGFXPFNQRY-UHFFFAOYSA-N
XLogP0.24
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(4-methoxycarbonyl-4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-Ethoxycarbonyl-4-fluoropiperidin-1-yl)pyrimidin-5-yl]boronic acid
CID 89924179
Ethyl 4-fluoro-1-(5-hydroxypyrimidin-2-yl)piperidine-4-carboxylate
CID 90046862
{2-[4-Ethoxycarbonyl-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-5-yl}boronic acid
CID 131735237
Methyl 1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylate
CID 142475989
[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
Methyl 1-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)pyrimidin-2-YL)piperidine-4-carboxylate
CID 57416468
Methyl 1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylate
CID 63205818
Ethyl 4-methyl-1-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl)piperidine-4-carboxylate
CID 66976878
Ethyl 4-ethyl-1-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl)piperidine-4-carboxylate
CID 66977161
(2-(4-(Methoxycarbonyl)piperidin-1-yl)pyrimidin-5-yl)boronic acid
CID 75201243
[2-(4-Methoxycarbonyl-4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
CID 89923620

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxycarbonyl-4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
The IUPAC name of [2-(4-methoxycarbonyl-4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid (CID 142799090) is [2-(4-methoxycarbonyl-4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid.
What is the SMILES notation for [2-(4-methoxycarbonyl-4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
The canonical SMILES for [2-(4-methoxycarbonyl-4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid is COC(=O)C1(C(C)C)CCN(c2ncc(OB(O)O)cn2)CC1.
What is the InChIKey of [2-(4-methoxycarbonyl-4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
The InChIKey is CZBMPGFXPFNQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BN3O5/c1-10(2)14(12(19)22-3)4-6-18(7-5-14)13-16-8-11(9-17-13)23-15(20)21/h8-10,20-21H,4-7H2,1-3H3.
What are the key properties of [2-(4-methoxycarbonyl-4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid?
[2-(4-methoxycarbonyl-4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid has a molecular weight of 323.16 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxycarbonyl-4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid is sourced from PubChem (CID 142799090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).