2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoic acid

C28H33FN2O4 — CID 59138186

IUPAC2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoic acid
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)O)c2F)cc1
InChIInChI=1S/C28H33FN2O4/c1-4-5-11-23-30-28(16-6-7-17-28)25(32)31(23)18-19-12-14-20(15-13-19)21-9-8-10-22(24(21)29)35-27(2,3)26(33)34/h8-10,12-15H,4-7,11,16-18H2,1-3H3,(H,33,34)
InChIKeyHDRZBBDKGHZNTL-UHFFFAOYSA-N
MW480.58 g/mol
LogP5.98
Rot. Bonds9

About 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoic acid

2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoic acid (PubChem CID 59138186) has the molecular formula C28H33FN2O4 and a molecular weight of 480.58 g/mol. Its IUPAC name is 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoic acid
PubChem CID59138186
Molecular FormulaC28H33FN2O4
Molecular Weight480.58 g/mol
Exact Mass480.24
IUPAC Name2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoic acid
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)O)c2F)cc1
InChIInChI=1S/C28H33FN2O4/c1-4-5-11-23-30-28(16-6-7-17-28)25(32)31(23)18-19-12-14-20(15-13-19)21-9-8-10-22(24(21)29)35-27(2,3)26(33)34/h8-10,12-15H,4-7,11,16-18H2,1-3H3,(H,33,34)
InChIKeyHDRZBBDKGHZNTL-UHFFFAOYSA-N
XLogP5.98
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoic acid (CID 59138186) is 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoic acid is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)O)c2F)cc1.
What is the InChIKey of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoic acid?
The InChIKey is HDRZBBDKGHZNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O4/c1-4-5-11-23-30-28(16-6-7-17-28)25(32)31(23)18-19-12-14-20(15-13-19)21-9-8-10-22(24(21)29)35-27(2,3)26(33)34/h8-10,12-15H,4-7,11,16-18H2,1-3H3,(H,33,34).
What are the key properties of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoic acid?
2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoic acid has a molecular weight of 480.58 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-2-fluorophenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 59138186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).