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

C28H30F2N4O10 — CID 118292040

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

ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate (PubChem CID 118292040) has the molecular formula C28H30F2N4O10 and a molecular weight of 620.56 g/mol. Its IUPAC name is ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
• PubChem CID: 118292040
• Molecular Formula: C28H30F2N4O10
• Molecular Weight: 620.56 g/mol
• Exact Mass: 620.19
• IUPAC Name: ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H](Cc2ccnc(NC(=O)OCOC(=O)C(C)C)c2)C(=O)N1C(=O)N[C@H](C)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C28H30F2N4O10/c1-5-40-25(37)22-18(10-16-8-9-31-21(11-16)33-27(39)42-13-41-24(36)14(2)3)23(35)34(22)26(38)32-15(4)17-6-7-19-20(12-17)44-28(29,30)43-19/h6-9,11-12,14-15,18,22H,5,10,13H2,1-4H3,(H,32,38)(H,31,33,39)/t15-,18-,22+/m1/s1
• InChIKey: AVQNPVZVVMDECC-LDJQZATESA-N
• XLogP: 3.51
• TPSA: 171.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.56
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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]carbamoyl]-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?

The IUPAC name of ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate (CID 118292040) is ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate.

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

The canonical SMILES for ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](Cc2ccnc(NC(=O)OCOC(=O)C(C)C)c2)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]-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?

The InChIKey is AVQNPVZVVMDECC-LDJQZATESA-N. The full InChI is InChI=1S/C28H30F2N4O10/c1-5-40-25(37)22-18(10-16-8-9-31-21(11-16)33-27(39)42-13-41-24(36)14(2)3)23(35)34(22)26(38)32-15(4)17-6-7-19-20(12-17)44-28(29,30)43-19/h6-9,11-12,14-15,18,22H,5,10,13H2,1-4H3,(H,32,38)(H,31,33,39)/t15-,18-,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]-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?

ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 620.56 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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]-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 118292040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).