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

C23H25F2N3O6 — CID 153079190

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

ethyl (2S,3R)-1-[[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-methoxymethyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylate (PubChem CID 153079190) has the molecular formula C23H25F2N3O6 and a molecular weight of 477.46 g/mol. Its IUPAC name is ethyl (2S,3R)-1-[[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-methoxymethyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3R)-1-[[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-methoxymethyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylate
• PubChem CID: 153079190
• Molecular Formula: C23H25F2N3O6
• Molecular Weight: 477.46 g/mol
• Exact Mass: 477.17
• IUPAC Name: ethyl (2S,3R)-1-[[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-methoxymethyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H](Cc2ccncc2)C(=O)N1C(N[C@H](C)c1ccc2c(c1)OC(F)(F)O2)OC
• InChI: InChI=1S/C23H25F2N3O6/c1-4-32-21(30)19-16(11-14-7-9-26-10-8-14)20(29)28(19)22(31-3)27-13(2)15-5-6-17-18(12-15)34-23(24,25)33-17/h5-10,12-13,16,19,22,27H,4,11H2,1-3H3/t13-,16-,19+,22?/m1/s1
• InChIKey: VMXSNRSVURDGOX-PPNRKBIGSA-N
• XLogP: 2.62
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.46
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
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 (2S,3R)-1-[[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-methoxymethyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylate?

The IUPAC name of ethyl (2S,3R)-1-[[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-methoxymethyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylate (CID 153079190) is ethyl (2S,3R)-1-[[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-methoxymethyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylate.

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

The canonical SMILES for ethyl (2S,3R)-1-[[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-methoxymethyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](Cc2ccncc2)C(=O)N1C(N[C@H](C)c1ccc2c(c1)OC(F)(F)O2)OC.

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

The InChIKey is VMXSNRSVURDGOX-PPNRKBIGSA-N. The full InChI is InChI=1S/C23H25F2N3O6/c1-4-32-21(30)19-16(11-14-7-9-26-10-8-14)20(29)28(19)22(31-3)27-13(2)15-5-6-17-18(12-15)34-23(24,25)33-17/h5-10,12-13,16,19,22,27H,4,11H2,1-3H3/t13-,16-,19+,22?/m1/s1.

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

ethyl (2S,3R)-1-[[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-methoxymethyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylate has a molecular weight of 477.46 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3R)-1-[[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]amino]-methoxymethyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylate is sourced from PubChem (CID 153079190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).