tert-butyl 3-[2-[1-(6-chlorosulfonyl-4-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]-3-fluoroazetidine-1-carboxylate

C23H23ClF2N2O6S — CID 135376833

About tert-butyl 3-[2-[1-(6-chlorosulfonyl-4-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]-3-fluoroazetidine-1-carboxylate

tert-butyl 3-[2-[1-(6-chlorosulfonyl-4-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 135376833) has the molecular formula C23H23ClF2N2O6S and a molecular weight of 528.96 g/mol. Its IUPAC name is tert-butyl 3-[2-[1-(6-chlorosulfonyl-4-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[1-(6-chlorosulfonyl-4-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]-3-fluoroazetidine-1-carboxylate
• PubChem CID: 135376833
• Molecular Formula: C23H23ClF2N2O6S
• Molecular Weight: 528.96 g/mol
• Exact Mass: 528.09
• IUPAC Name: tert-butyl 3-[2-[1-(6-chlorosulfonyl-4-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]-3-fluoroazetidine-1-carboxylate
• SMILES: CC(c1ccccc1C1(F)CN(C(=O)OC(C)(C)C)C1)n1c(=O)oc2cc(S(=O)(=O)Cl)cc(F)c21
• InChI: InChI=1S/C23H23ClF2N2O6S/c1-13(28-19-17(25)9-14(35(24,31)32)10-18(19)33-21(28)30)15-7-5-6-8-16(15)23(26)11-27(12-23)20(29)34-22(2,3)4/h5-10,13H,11-12H2,1-4H3
• InChIKey: GVGJPTYVOOMMHA-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 98.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.96
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[1-(6-chlorosulfonyl-4-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]-3-fluoroazetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[1-(6-chlorosulfonyl-4-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]-3-fluoroazetidine-1-carboxylate (CID 135376833) is tert-butyl 3-[2-[1-(6-chlorosulfonyl-4-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]-3-fluoroazetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[1-(6-chlorosulfonyl-4-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]-3-fluoroazetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[1-(6-chlorosulfonyl-4-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]-3-fluoroazetidine-1-carboxylate is CC(c1ccccc1C1(F)CN(C(=O)OC(C)(C)C)C1)n1c(=O)oc2cc(S(=O)(=O)Cl)cc(F)c21.

What is the InChIKey of tert-butyl 3-[2-[1-(6-chlorosulfonyl-4-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]-3-fluoroazetidine-1-carboxylate?

The InChIKey is GVGJPTYVOOMMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N2O6S/c1-13(28-19-17(25)9-14(35(24,31)32)10-18(19)33-21(28)30)15-7-5-6-8-16(15)23(26)11-27(12-23)20(29)34-22(2,3)4/h5-10,13H,11-12H2,1-4H3.

What are the key properties of tert-butyl 3-[2-[1-(6-chlorosulfonyl-4-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]-3-fluoroazetidine-1-carboxylate?

tert-butyl 3-[2-[1-(6-chlorosulfonyl-4-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 528.96 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[1-(6-chlorosulfonyl-4-fluoro-2-oxo-1,3-benzoxazol-3-yl)ethyl]phenyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 135376833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).