[2-(8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]boronic acid

C13H18BN3O4 — CID 142799074

IUPAC[2-(8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]boronic acid
SMILESCOC(=O)C1C2CCC1CN(c1ncc(B(O)O)cn1)C2
InChIInChI=1S/C13H18BN3O4/c1-21-12(18)11-8-2-3-9(11)7-17(6-8)13-15-4-10(5-16-13)14(19)20/h4-5,8-9,11,19-20H,2-3,6-7H2,1H3
InChIKeyAQOIWFOCUBHRLZ-UHFFFAOYSA-N
MW291.12 g/mol
LogP-1.21
Rot. Bonds3

About [2-(8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]boronic acid

[2-(8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]boronic acid (PubChem CID 142799074) has the molecular formula C13H18BN3O4 and a molecular weight of 291.12 g/mol. Its IUPAC name is [2-(8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-(8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]boronic acid
PubChem CID142799074
Molecular FormulaC13H18BN3O4
Molecular Weight291.12 g/mol
Exact Mass291.14
IUPAC Name[2-(8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]boronic acid
SMILESCOC(=O)C1C2CCC1CN(c1ncc(B(O)O)cn1)C2
InChIInChI=1S/C13H18BN3O4/c1-21-12(18)11-8-2-3-9(11)7-17(6-8)13-15-4-10(5-16-13)14(19)20/h4-5,8-9,11,19-20H,2-3,6-7H2,1H3
InChIKeyAQOIWFOCUBHRLZ-UHFFFAOYSA-N
XLogP-1.21
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-(8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]boronic acid (CID 142799074) is [2-(8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-(8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-(8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]boronic acid is COC(=O)C1C2CCC1CN(c1ncc(B(O)O)cn1)C2.
What is the InChIKey of [2-(8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]boronic acid?
The InChIKey is AQOIWFOCUBHRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BN3O4/c1-21-12(18)11-8-2-3-9(11)7-17(6-8)13-15-4-10(5-16-13)14(19)20/h4-5,8-9,11,19-20H,2-3,6-7H2,1H3.
What are the key properties of [2-(8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]boronic acid?
[2-(8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]boronic acid has a molecular weight of 291.12 g/mol, XLogP of -1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 142799074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).