[2-(1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]oxyboronic acid

C13H18BN3O5 — CID 142799073

IUPAC[2-(1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]oxyboronic acid
SMILESCCOC(=O)C12CC1CCN(c1ncc(OB(O)O)cn1)C2
InChIInChI=1S/C13H18BN3O5/c1-2-21-11(18)13-5-9(13)3-4-17(8-13)12-15-6-10(7-16-12)22-14(19)20/h6-7,9,19-20H,2-5,8H2,1H3
InChIKeyNQSLBZYFJODPIG-UHFFFAOYSA-N
MW307.11 g/mol
LogP-0.40
Rot. Bonds5

About [2-(1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]oxyboronic acid

[2-(1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]oxyboronic acid (PubChem CID 142799073) has the molecular formula C13H18BN3O5 and a molecular weight of 307.11 g/mol. Its IUPAC name is [2-(1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]oxyboronic acid.

Molecular Properties

Compound Name[2-(1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]oxyboronic acid
PubChem CID142799073
Molecular FormulaC13H18BN3O5
Molecular Weight307.11 g/mol
Exact Mass307.13
IUPAC Name[2-(1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]oxyboronic acid
SMILESCCOC(=O)C12CC1CCN(c1ncc(OB(O)O)cn1)C2
InChIInChI=1S/C13H18BN3O5/c1-2-21-11(18)13-5-9(13)3-4-17(8-13)12-15-6-10(7-16-12)22-14(19)20/h6-7,9,19-20H,2-5,8H2,1H3
InChIKeyNQSLBZYFJODPIG-UHFFFAOYSA-N
XLogP-0.40
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.11
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-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-(1-Ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]boronic acid
CID 90019615
[2-[(1S,5R)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]oxyboronic acid
CID 142772662
[2-(4-Ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
CID 142793904
[2-(4-Ethoxycarbonyl-4-methylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
CID 142793909
[2-(4-Methoxycarbonyl-4-propan-2-ylpiperidin-1-yl)pyrimidin-5-yl]oxyboronic acid
CID 142799090
3-(Cyclopropylmethyl)-1-(5-methoxypyrimidin-2-yl)piperidine-3-carboxylic acid
CID 72913871
[2-[(1S,6S)-1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrimidin-5-yl]boronic acid
CID 125500511
[2-[(1S,6R)-1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrimidin-5-yl]boronic acid
CID 125500514
[2-[(1R,6S)-1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrimidin-5-yl]boronic acid
CID 129409699
[2-[(1R,6R)-1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]pyrimidin-5-yl]boronic acid
CID 129409700
rel-(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-methoxy-2-pyrimidinyl)-3-piperidinecarboxylic acid
CID 155914161

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]oxyboronic acid?
The IUPAC name of [2-(1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]oxyboronic acid (CID 142799073) is [2-(1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]oxyboronic acid.
What is the SMILES notation for [2-(1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]oxyboronic acid?
The canonical SMILES for [2-(1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]oxyboronic acid is CCOC(=O)C12CC1CCN(c1ncc(OB(O)O)cn1)C2.
What is the InChIKey of [2-(1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]oxyboronic acid?
The InChIKey is NQSLBZYFJODPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BN3O5/c1-2-21-11(18)13-5-9(13)3-4-17(8-13)12-15-6-10(7-16-12)22-14(19)20/h6-7,9,19-20H,2-5,8H2,1H3.
What are the key properties of [2-(1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]oxyboronic acid?
[2-(1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]oxyboronic acid has a molecular weight of 307.11 g/mol, XLogP of -0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]oxyboronic acid is sourced from PubChem (CID 142799073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).