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

C13H18BN3O5 — CID 142772662

IUPAC[2-[(1S,5R)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]oxyboronic acid
SMILESCOC(=O)C1[C@@H]2CC[C@H]1CN(c1ncc(OB(O)O)cn1)C2
InChIInChI=1S/C13H18BN3O5/c1-21-12(18)11-8-2-3-9(11)7-17(6-8)13-15-4-10(5-16-13)22-14(19)20/h4-5,8-9,11,19-20H,2-3,6-7H2,1H3/t8-,9+,11?
InChIKeyVBGQMGIKERUBSF-SLHIUPAKSA-N
MW307.12 g/mol
LogP-0.54
Rot. Bonds4

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

[2-[(1S,5R)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]oxyboronic acid (PubChem CID 142772662) has the molecular formula C13H18BN3O5 and a molecular weight of 307.12 g/mol. Its IUPAC name is [2-[(1S,5R)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]oxyboronic acid.

Molecular Properties

Compound Name[2-[(1S,5R)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]oxyboronic acid
PubChem CID142772662
Molecular FormulaC13H18BN3O5
Molecular Weight307.12 g/mol
Exact Mass307.13
IUPAC Name[2-[(1S,5R)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]oxyboronic acid
SMILESCOC(=O)C1[C@@H]2CC[C@H]1CN(c1ncc(OB(O)O)cn1)C2
InChIInChI=1S/C13H18BN3O5/c1-21-12(18)11-8-2-3-9(11)7-17(6-8)13-15-4-10(5-16-13)22-14(19)20/h4-5,8-9,11,19-20H,2-3,6-7H2,1H3/t8-,9+,11?
InChIKeyVBGQMGIKERUBSF-SLHIUPAKSA-N
XLogP-0.54
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.12
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
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-[(1S,5R)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]oxyboronic acid?
The IUPAC name of [2-[(1S,5R)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]oxyboronic acid (CID 142772662) is [2-[(1S,5R)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]oxyboronic acid.
What is the SMILES notation for [2-[(1S,5R)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]oxyboronic acid?
The canonical SMILES for [2-[(1S,5R)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]oxyboronic acid is COC(=O)C1[C@@H]2CC[C@H]1CN(c1ncc(OB(O)O)cn1)C2.
What is the InChIKey of [2-[(1S,5R)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]oxyboronic acid?
The InChIKey is VBGQMGIKERUBSF-SLHIUPAKSA-N. The full InChI is InChI=1S/C13H18BN3O5/c1-21-12(18)11-8-2-3-9(11)7-17(6-8)13-15-4-10(5-16-13)22-14(19)20/h4-5,8-9,11,19-20H,2-3,6-7H2,1H3/t8-,9+,11?.
What are the key properties of [2-[(1S,5R)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]oxyboronic acid?
[2-[(1S,5R)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]oxyboronic acid has a molecular weight of 307.12 g/mol, XLogP of -0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,5R)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]oxyboronic acid is sourced from PubChem (CID 142772662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).