[2-[(1R,6R)-1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrimidin-5-yl]boronic acid

C13H18BN3O4 — CID 129409700

IUPAC[2-[(1R,6R)-1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrimidin-5-yl]boronic acid
SMILESCCOC(=O)[C@]12C[C@@H]1CCN(c1ncc(B(O)O)cn1)C2
InChIInChI=1S/C13H18BN3O4/c1-2-21-11(18)13-5-9(13)3-4-17(8-13)12-15-6-10(7-16-12)14(19)20/h6-7,9,19-20H,2-5,8H2,1H3/t9-,13-/m0/s1
InChIKeyNSOLVUZUGXWAFX-ZANVPECISA-N
MW291.12 g/mol
LogP-1.06
Rot. Bonds4

About [2-[(1R,6R)-1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrimidin-5-yl]boronic acid

[2-[(1R,6R)-1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrimidin-5-yl]boronic acid (PubChem CID 129409700) has the molecular formula C13H18BN3O4 and a molecular weight of 291.12 g/mol. Its IUPAC name is [2-[(1R,6R)-1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-[(1R,6R)-1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrimidin-5-yl]boronic acid
PubChem CID129409700
Molecular FormulaC13H18BN3O4
Molecular Weight291.12 g/mol
Exact Mass291.14
IUPAC Name[2-[(1R,6R)-1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrimidin-5-yl]boronic acid
SMILESCCOC(=O)[C@]12C[C@@H]1CCN(c1ncc(B(O)O)cn1)C2
InChIInChI=1S/C13H18BN3O4/c1-2-21-11(18)13-5-9(13)3-4-17(8-13)12-15-6-10(7-16-12)14(19)20/h6-7,9,19-20H,2-5,8H2,1H3/t9-,13-/m0/s1
InChIKeyNSOLVUZUGXWAFX-ZANVPECISA-N
XLogP-1.06
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 5-1.06
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-[(1R,6R)-1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-[(1R,6R)-1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrimidin-5-yl]boronic acid (CID 129409700) is [2-[(1R,6R)-1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-[(1R,6R)-1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-[(1R,6R)-1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrimidin-5-yl]boronic acid is CCOC(=O)[C@]12C[C@@H]1CCN(c1ncc(B(O)O)cn1)C2.
What is the InChIKey of [2-[(1R,6R)-1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrimidin-5-yl]boronic acid?
The InChIKey is NSOLVUZUGXWAFX-ZANVPECISA-N. The full InChI is InChI=1S/C13H18BN3O4/c1-2-21-11(18)13-5-9(13)3-4-17(8-13)12-15-6-10(7-16-12)14(19)20/h6-7,9,19-20H,2-5,8H2,1H3/t9-,13-/m0/s1.
What are the key properties of [2-[(1R,6R)-1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrimidin-5-yl]boronic acid?
[2-[(1R,6R)-1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrimidin-5-yl]boronic acid has a molecular weight of 291.12 g/mol, XLogP of -1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,6R)-1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 129409700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).