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

C21H17BrF2N2O6 — CID 118299769

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

(2S,3R)-3-[(3-bromophenyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 118299769) has the molecular formula C21H17BrF2N2O6 and a molecular weight of 511.28 g/mol. Its IUPAC name is (2S,3R)-3-[(3-bromophenyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[(3-bromophenyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
• PubChem CID: 118299769
• Molecular Formula: C21H17BrF2N2O6
• Molecular Weight: 511.28 g/mol
• Exact Mass: 510.02
• IUPAC Name: (2S,3R)-3-[(3-bromophenyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
• SMILES: C[C@@H](NC(=O)N1C(=O)[C@H](Cc2cccc(Br)c2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C21H17BrF2N2O6/c1-10(12-5-6-15-16(9-12)32-21(23,24)31-15)25-20(30)26-17(19(28)29)14(18(26)27)8-11-3-2-4-13(22)7-11/h2-7,9-10,14,17H,8H2,1H3,(H,25,30)(H,28,29)/t10-,14-,17+/m1/s1
• InChIKey: XWVHPURKRXNUDV-VMDBXTETSA-N
• XLogP: 3.70
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.28
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-3-[(3-bromophenyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 118299769) is (2S,3R)-3-[(3-bromophenyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.

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

The canonical SMILES for (2S,3R)-3-[(3-bromophenyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is C[C@@H](NC(=O)N1C(=O)[C@H](Cc2cccc(Br)c2)[C@H]1C(=O)O)c1ccc2c(c1)OC(F)(F)O2.

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

The InChIKey is XWVHPURKRXNUDV-VMDBXTETSA-N. The full InChI is InChI=1S/C21H17BrF2N2O6/c1-10(12-5-6-15-16(9-12)32-21(23,24)31-15)25-20(30)26-17(19(28)29)14(18(26)27)8-11-3-2-4-13(22)7-11/h2-7,9-10,14,17H,8H2,1H3,(H,25,30)(H,28,29)/t10-,14-,17+/m1/s1.

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

(2S,3R)-3-[(3-bromophenyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 511.28 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(3-bromophenyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 118299769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).