disodium;9-(1-ethanimidoylazetidin-3-yl)oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate

C14H17BN2Na2O6 — CID 142513902

About disodium;9-(1-ethanimidoylazetidin-3-yl)oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate

disodium;9-(1-ethanimidoylazetidin-3-yl)oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate (PubChem CID 142513902) has the molecular formula C14H17BN2Na2O6 and a molecular weight of 366.09 g/mol. Its IUPAC name is disodium;9-(1-ethanimidoylazetidin-3-yl)oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate.

Molecular Properties

• Compound Name: disodium;9-(1-ethanimidoylazetidin-3-yl)oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate
• PubChem CID: 142513902
• Molecular Formula: C14H17BN2Na2O6
• Molecular Weight: 366.09 g/mol
• Exact Mass: 366.10
• IUPAC Name: disodium;9-(1-ethanimidoylazetidin-3-yl)oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate
• SMILES: [H]/N=C(\C)N1CC(Oc2ccc3c(c2C(=O)[O-])O[B-](O)(O)CC3)C1.[Na+].[Na+]
• InChI: InChI=1S/C14H18BN2O6.2Na/c1-8(16)17-6-10(7-17)22-11-3-2-9-4-5-15(20,21)23-13(9)12(11)14(18)19;;/h2-3,10,16,20-21H,4-7H2,1H3,(H,18,19);;/q-1;2*+1/p-1/b16-8+
• InChIKey: VDLUHRCCKJLPRN-RFZNCAAWSA-M
• XLogP: -7.02
• TPSA: 126.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.09
LogP ≤ 5	-7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;9-(1-ethanimidoylazetidin-3-yl)oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate?

The IUPAC name of disodium;9-(1-ethanimidoylazetidin-3-yl)oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate (CID 142513902) is disodium;9-(1-ethanimidoylazetidin-3-yl)oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate.

What is the SMILES notation for disodium;9-(1-ethanimidoylazetidin-3-yl)oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate?

The canonical SMILES for disodium;9-(1-ethanimidoylazetidin-3-yl)oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate is [H]/N=C(\C)N1CC(Oc2ccc3c(c2C(=O)[O-])O[B-](O)(O)CC3)C1.[Na+].[Na+].

What is the InChIKey of disodium;9-(1-ethanimidoylazetidin-3-yl)oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate?

The InChIKey is VDLUHRCCKJLPRN-RFZNCAAWSA-M. The full InChI is InChI=1S/C14H18BN2O6.2Na/c1-8(16)17-6-10(7-17)22-11-3-2-9-4-5-15(20,21)23-13(9)12(11)14(18)19;;/h2-3,10,16,20-21H,4-7H2,1H3,(H,18,19);;/q-1;2*+1/p-1/b16-8+;;.

What are the key properties of disodium;9-(1-ethanimidoylazetidin-3-yl)oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate?

disodium;9-(1-ethanimidoylazetidin-3-yl)oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate has a molecular weight of 366.09 g/mol, XLogP of -7.02, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;9-(1-ethanimidoylazetidin-3-yl)oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylate is sourced from PubChem (CID 142513902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).