propan-2-yl 3-[(6-chloro-3-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylate

C23H22ClF2N3O6 — CID 123819270

About propan-2-yl 3-[(6-chloro-3-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylate

propan-2-yl 3-[(6-chloro-3-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylate (PubChem CID 123819270) has the molecular formula C23H22ClF2N3O6 and a molecular weight of 509.89 g/mol. Its IUPAC name is propan-2-yl 3-[(6-chloro-3-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[(6-chloro-3-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylate
• PubChem CID: 123819270
• Molecular Formula: C23H22ClF2N3O6
• Molecular Weight: 509.89 g/mol
• Exact Mass: 509.12
• IUPAC Name: propan-2-yl 3-[(6-chloro-3-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylate
• SMILES: CC(C)OC(=O)C1C(Cc2ccc(Cl)nc2)C(=O)N1C(=O)NC(C)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C23H22ClF2N3O6/c1-11(2)33-21(31)19-15(8-13-4-7-18(24)27-10-13)20(30)29(19)22(32)28-12(3)14-5-6-16-17(9-14)35-23(25,26)34-16/h4-7,9-12,15,19H,8H2,1-3H3,(H,28,32)
• InChIKey: AQPWKWSKLVKACL-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.89
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(6-chloro-3-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylate?

The IUPAC name of propan-2-yl 3-[(6-chloro-3-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylate (CID 123819270) is propan-2-yl 3-[(6-chloro-3-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylate.

What is the SMILES notation for propan-2-yl 3-[(6-chloro-3-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylate?

The canonical SMILES for propan-2-yl 3-[(6-chloro-3-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylate is CC(C)OC(=O)C1C(Cc2ccc(Cl)nc2)C(=O)N1C(=O)NC(C)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of propan-2-yl 3-[(6-chloro-3-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylate?

The InChIKey is AQPWKWSKLVKACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N3O6/c1-11(2)33-21(31)19-15(8-13-4-7-18(24)27-10-13)20(30)29(19)22(32)28-12(3)14-5-6-16-17(9-14)35-23(25,26)34-16/h4-7,9-12,15,19H,8H2,1-3H3,(H,28,32).

What are the key properties of propan-2-yl 3-[(6-chloro-3-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylate?

propan-2-yl 3-[(6-chloro-3-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 509.89 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[(6-chloro-3-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 123819270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).