(2R)-1-[2-(3-chlorophenyl)ethyl]-3-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

C22H19ClF2N2O6 — CID 126555136

About (2R)-1-[2-(3-chlorophenyl)ethyl]-3-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

(2R)-1-[2-(3-chlorophenyl)ethyl]-3-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 126555136) has the molecular formula C22H19ClF2N2O6 and a molecular weight of 480.85 g/mol. Its IUPAC name is (2R)-1-[2-(3-chlorophenyl)ethyl]-3-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[2-(3-chlorophenyl)ethyl]-3-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
• PubChem CID: 126555136
• Molecular Formula: C22H19ClF2N2O6
• Molecular Weight: 480.85 g/mol
• Exact Mass: 480.09
• IUPAC Name: (2R)-1-[2-(3-chlorophenyl)ethyl]-3-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
• SMILES: C[C@@H](NC(=O)C1C(=O)N(CCc2cccc(Cl)c2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C22H19ClF2N2O6/c1-11(13-5-6-15-16(10-13)33-22(24,25)32-15)26-19(28)17-18(21(30)31)27(20(17)29)8-7-12-3-2-4-14(23)9-12/h2-6,9-11,17-18H,7-8H2,1H3,(H,26,28)(H,30,31)/t11-,17?,18-/m1/s1
• InChIKey: PZIOMPQMQBGUQC-MDXNDARISA-N
• XLogP: 2.99
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.85
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(3-chlorophenyl)ethyl]-3-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?

The IUPAC name of (2R)-1-[2-(3-chlorophenyl)ethyl]-3-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 126555136) is (2R)-1-[2-(3-chlorophenyl)ethyl]-3-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.

What is the SMILES notation for (2R)-1-[2-(3-chlorophenyl)ethyl]-3-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?

The canonical SMILES for (2R)-1-[2-(3-chlorophenyl)ethyl]-3-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is C[C@@H](NC(=O)C1C(=O)N(CCc2cccc(Cl)c2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of (2R)-1-[2-(3-chlorophenyl)ethyl]-3-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?

The InChIKey is PZIOMPQMQBGUQC-MDXNDARISA-N. The full InChI is InChI=1S/C22H19ClF2N2O6/c1-11(13-5-6-15-16(10-13)33-22(24,25)32-15)26-19(28)17-18(21(30)31)27(20(17)29)8-7-12-3-2-4-14(23)9-12/h2-6,9-11,17-18H,7-8H2,1H3,(H,26,28)(H,30,31)/t11-,17?,18-/m1/s1.

What are the key properties of (2R)-1-[2-(3-chlorophenyl)ethyl]-3-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?

(2R)-1-[2-(3-chlorophenyl)ethyl]-3-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 480.85 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-(3-chlorophenyl)ethyl]-3-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 126555136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).