ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxy-4-methyl-3-(pyridin-4-ylmethyl)azetidine-2-carboxylate

C23H25F2N3O6 — CID 174176589

About ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxy-4-methyl-3-(pyridin-4-ylmethyl)azetidine-2-carboxylate

ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxy-4-methyl-3-(pyridin-4-ylmethyl)azetidine-2-carboxylate (PubChem CID 174176589) 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]carbamoyl]-4-hydroxy-4-methyl-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]carbamoyl]-4-hydroxy-4-methyl-3-(pyridin-4-ylmethyl)azetidine-2-carboxylate
• PubChem CID: 174176589
• 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]carbamoyl]-4-hydroxy-4-methyl-3-(pyridin-4-ylmethyl)azetidine-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H](Cc2ccncc2)C(C)(O)N1C(=O)N[C@H](C)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C23H25F2N3O6/c1-4-32-20(29)19-16(11-14-7-9-26-10-8-14)22(3,31)28(19)21(30)27-13(2)15-5-6-17-18(12-15)34-23(24,25)33-17/h5-10,12-13,16,19,31H,4,11H2,1-3H3,(H,27,30)/t13-,16-,19+,22?/m1/s1
• InChIKey: NHXUKWLQLXYJRZ-PPNRKBIGSA-N
• XLogP: 2.99
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.46
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxy-4-methyl-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]carbamoyl]-4-hydroxy-4-methyl-3-(pyridin-4-ylmethyl)azetidine-2-carboxylate (CID 174176589) is ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxy-4-methyl-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]carbamoyl]-4-hydroxy-4-methyl-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]carbamoyl]-4-hydroxy-4-methyl-3-(pyridin-4-ylmethyl)azetidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](Cc2ccncc2)C(C)(O)N1C(=O)N[C@H](C)c1ccc2c(c1)OC(F)(F)O2.

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

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

ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxy-4-methyl-3-(pyridin-4-ylmethyl)azetidine-2-carboxylate has a molecular weight of 477.46 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]carbamoyl]-4-hydroxy-4-methyl-3-(pyridin-4-ylmethyl)azetidine-2-carboxylate is sourced from PubChem (CID 174176589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).