ethyl (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-3-[[2-(3-methyl-2-oxobutyl)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate

C28H30F2N2O7 — CID 158695399

About ethyl (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-3-[[2-(3-methyl-2-oxobutyl)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate

ethyl (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-3-[[2-(3-methyl-2-oxobutyl)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate (PubChem CID 158695399) has the molecular formula C28H30F2N2O7 and a molecular weight of 544.55 g/mol. Its IUPAC name is ethyl (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-3-[[2-(3-methyl-2-oxobutyl)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-3-[[2-(3-methyl-2-oxobutyl)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
• PubChem CID: 158695399
• Molecular Formula: C28H30F2N2O7
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.20
• IUPAC Name: ethyl (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-3-[[2-(3-methyl-2-oxobutyl)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H](Cc2ccnc(CC(=O)C(C)C)c2)C(=O)N1C(=O)C[C@H](C)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C28H30F2N2O7/c1-5-37-27(36)25-20(12-17-8-9-31-19(11-17)14-21(33)15(2)3)26(35)32(25)24(34)10-16(4)18-6-7-22-23(13-18)39-28(29,30)38-22/h6-9,11,13,15-16,20,25H,5,10,12,14H2,1-4H3/t16-,20+,25-/m0/s1
• InChIKey: IGWJNXRSHNDUMZ-ZCPGDWHISA-N
• XLogP: 3.82
• TPSA: 112.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.55
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-3-[[2-(3-methyl-2-oxobutyl)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?

The IUPAC name of ethyl (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-3-[[2-(3-methyl-2-oxobutyl)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate (CID 158695399) is ethyl (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-3-[[2-(3-methyl-2-oxobutyl)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate.

What is the SMILES notation for ethyl (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-3-[[2-(3-methyl-2-oxobutyl)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?

The canonical SMILES for ethyl (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-3-[[2-(3-methyl-2-oxobutyl)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](Cc2ccnc(CC(=O)C(C)C)c2)C(=O)N1C(=O)C[C@H](C)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of ethyl (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-3-[[2-(3-methyl-2-oxobutyl)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?

The InChIKey is IGWJNXRSHNDUMZ-ZCPGDWHISA-N. The full InChI is InChI=1S/C28H30F2N2O7/c1-5-37-27(36)25-20(12-17-8-9-31-19(11-17)14-21(33)15(2)3)26(35)32(25)24(34)10-16(4)18-6-7-22-23(13-18)39-28(29,30)38-22/h6-9,11,13,15-16,20,25H,5,10,12,14H2,1-4H3/t16-,20+,25-/m0/s1.

What are the key properties of ethyl (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-3-[[2-(3-methyl-2-oxobutyl)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?

ethyl (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-3-[[2-(3-methyl-2-oxobutyl)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 544.55 g/mol, XLogP of 3.82, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-3-[[2-(3-methyl-2-oxobutyl)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 158695399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).