[2-[(1R,5S)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]boronic acid

C13H18BN3O4 — CID 131735240

IUPAC[2-[(1R,5S)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]boronic acid
SMILESCOC(=O)C1[C@@H]2CC[C@H]1CN(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/t8-,9+,11?
InChIKeyAQOIWFOCUBHRLZ-SLHIUPAKSA-N
MW291.12 g/mol
LogP-1.21
Rot. Bonds3

About [2-[(1R,5S)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]boronic acid

[2-[(1R,5S)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]boronic acid (PubChem CID 131735240) has the molecular formula C13H18BN3O4 and a molecular weight of 291.12 g/mol. Its IUPAC name is [2-[(1R,5S)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-[(1R,5S)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]boronic acid
PubChem CID131735240
Molecular FormulaC13H18BN3O4
Molecular Weight291.12 g/mol
Exact Mass291.14
IUPAC Name[2-[(1R,5S)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]boronic acid
SMILESCOC(=O)C1[C@@H]2CC[C@H]1CN(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/t8-,9+,11?
InChIKeyAQOIWFOCUBHRLZ-SLHIUPAKSA-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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Related Compounds

[2-(8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]boronic acid
CID 142799074
[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
CID 91759249
[2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
CID 142400989
[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid
CID 123221128
methyl (1R,5S)-3-(4-bromo-1,3-thiazol-2-yl)-3-azabicyclo[3.2.1]octane-8-carboxylate
CID 118681212
methyl (1R,5S)-3-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
CID 122632067
methyl (1R,5S)-3-[5-[2-(hydroxymethyl)-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
CID 138683161
[2-[(2R)-2-propan-2-ylmorpholin-4-yl]pyrimidin-5-yl]boronic acid
CID 142540652
(2-thiomorpholin-4-ylpyrimidin-5-yl)boronic acid
CID 119094625
3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
CID 58339464
1-(5-methoxycarbonylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 156541249
[5-methoxycarbonyl-6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]boronic acid;methyl 5-bromo-2-(1-methylpyrrolidin-3-yl)oxypyridine-3-carboxylate
CID 161143102

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,5S)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-[(1R,5S)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]boronic acid (CID 131735240) is [2-[(1R,5S)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-[(1R,5S)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-[(1R,5S)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]boronic acid is COC(=O)C1[C@@H]2CC[C@H]1CN(c1ncc(B(O)O)cn1)C2.
What is the InChIKey of [2-[(1R,5S)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]boronic acid?
The InChIKey is AQOIWFOCUBHRLZ-SLHIUPAKSA-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/t8-,9+,11?.
What are the key properties of [2-[(1R,5S)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]boronic acid?
[2-[(1R,5S)-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-[(1R,5S)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 131735240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).