ethyl (3R)-1-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-hydroxymethyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate

C22H23F2N3O6 — CID 144899902

About ethyl (3R)-1-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-hydroxymethyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate

ethyl (3R)-1-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-hydroxymethyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate (PubChem CID 144899902) has the molecular formula C22H23F2N3O6 and a molecular weight of 463.44 g/mol. Its IUPAC name is ethyl (3R)-1-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-hydroxymethyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-1-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-hydroxymethyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate
• PubChem CID: 144899902
• Molecular Formula: C22H23F2N3O6
• Molecular Weight: 463.44 g/mol
• Exact Mass: 463.16
• IUPAC Name: ethyl (3R)-1-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-hydroxymethyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate
• SMILES: CCOC(=O)C1[C@@H](Cc2cccnc2)C(=O)N1C(O)NC(C)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C22H23F2N3O6/c1-3-31-20(29)18-15(9-13-5-4-8-25-11-13)19(28)27(18)21(30)26-12(2)14-6-7-16-17(10-14)33-22(23,24)32-16/h4-8,10-12,15,18,21,26,30H,3,9H2,1-2H3/t12?,15-,18?,21?/m1/s1
• InChIKey: TZVHPTBIYWRISJ-UWYCGFNASA-N
• XLogP: 1.96
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.44
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-hydroxymethyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate?

The IUPAC name of ethyl (3R)-1-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-hydroxymethyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate (CID 144899902) is ethyl (3R)-1-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-hydroxymethyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate.

What is the SMILES notation for ethyl (3R)-1-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-hydroxymethyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate?

The canonical SMILES for ethyl (3R)-1-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-hydroxymethyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate is CCOC(=O)C1[C@@H](Cc2cccnc2)C(=O)N1C(O)NC(C)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of ethyl (3R)-1-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-hydroxymethyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate?

The InChIKey is TZVHPTBIYWRISJ-UWYCGFNASA-N. The full InChI is InChI=1S/C22H23F2N3O6/c1-3-31-20(29)18-15(9-13-5-4-8-25-11-13)19(28)27(18)21(30)26-12(2)14-6-7-16-17(10-14)33-22(23,24)32-16/h4-8,10-12,15,18,21,26,30H,3,9H2,1-2H3/t12?,15-,18?,21?/m1/s1.

What are the key properties of ethyl (3R)-1-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-hydroxymethyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate?

ethyl (3R)-1-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-hydroxymethyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate has a molecular weight of 463.44 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-1-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-hydroxymethyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate is sourced from PubChem (CID 144899902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).