2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]-3,3-dimethylbutanoic acid

C20H21ClFN3O5 — CID 67439665

IUPAC2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N1OC2(NON(Cc3ccccc3F)O2)c2cc(Cl)ccc21
InChIInChI=1S/C20H21ClFN3O5/c1-19(2,3)17(18(26)27)25-16-9-8-13(21)10-14(16)20(29-25)23-30-24(28-20)11-12-6-4-5-7-15(12)22/h4-10,17,23H,11H2,1-3H3,(H,26,27)
InChIKeyJLYXKJIZLSUAEE-UHFFFAOYSA-N
MW437.86 g/mol
LogP3.72
Rot. Bonds4

About 2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]-3,3-dimethylbutanoic acid

2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]-3,3-dimethylbutanoic acid (PubChem CID 67439665) has the molecular formula C20H21ClFN3O5 and a molecular weight of 437.86 g/mol. Its IUPAC name is 2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]-3,3-dimethylbutanoic acid
PubChem CID67439665
Molecular FormulaC20H21ClFN3O5
Molecular Weight437.86 g/mol
Exact Mass437.12
IUPAC Name2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N1OC2(NON(Cc3ccccc3F)O2)c2cc(Cl)ccc21
InChIInChI=1S/C20H21ClFN3O5/c1-19(2,3)17(18(26)27)25-16-9-8-13(21)10-14(16)20(29-25)23-30-24(28-20)11-12-6-4-5-7-15(12)22/h4-10,17,23H,11H2,1-3H3,(H,26,27)
InChIKeyJLYXKJIZLSUAEE-UHFFFAOYSA-N
XLogP3.72
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.86
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]-3,3-dimethylbutanoic acid (CID 67439665) is 2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)N1OC2(NON(Cc3ccccc3F)O2)c2cc(Cl)ccc21.
What is the InChIKey of 2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]-3,3-dimethylbutanoic acid?
The InChIKey is JLYXKJIZLSUAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O5/c1-19(2,3)17(18(26)27)25-16-9-8-13(21)10-14(16)20(29-25)23-30-24(28-20)11-12-6-4-5-7-15(12)22/h4-10,17,23H,11H2,1-3H3,(H,26,27).
What are the key properties of 2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]-3,3-dimethylbutanoic acid?
2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]-3,3-dimethylbutanoic acid has a molecular weight of 437.86 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5'-chloro-2-[(2-fluorophenyl)methyl]spiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67439665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).