2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid

C29H35FN2O4 — CID 59138130

IUPAC2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OC(C)(C)C(=O)O)ccc2F)cc1
InChIInChI=1S/C29H35FN2O4/c1-4-5-9-25-31-29(16-7-6-8-17-29)26(33)32(25)19-20-10-12-21(13-11-20)23-18-22(14-15-24(23)30)36-28(2,3)27(34)35/h10-15,18H,4-9,16-17,19H2,1-3H3,(H,34,35)
InChIKeyXIZSEZRLKGRVCQ-UHFFFAOYSA-N
MW494.61 g/mol
LogP6.37
Rot. Bonds9

About 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid

2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid (PubChem CID 59138130) has the molecular formula C29H35FN2O4 and a molecular weight of 494.61 g/mol. Its IUPAC name is 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid
PubChem CID59138130
Molecular FormulaC29H35FN2O4
Molecular Weight494.61 g/mol
Exact Mass494.26
IUPAC Name2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OC(C)(C)C(=O)O)ccc2F)cc1
InChIInChI=1S/C29H35FN2O4/c1-4-5-9-25-31-29(16-7-6-8-17-29)26(33)32(25)19-20-10-12-21(13-11-20)23-18-22(14-15-24(23)30)36-28(2,3)27(34)35/h10-15,18H,4-9,16-17,19H2,1-3H3,(H,34,35)
InChIKeyXIZSEZRLKGRVCQ-UHFFFAOYSA-N
XLogP6.37
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid (CID 59138130) is 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid is CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OC(C)(C)C(=O)O)ccc2F)cc1.
What is the InChIKey of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid?
The InChIKey is XIZSEZRLKGRVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O4/c1-4-5-9-25-31-29(16-7-6-8-17-29)26(33)32(25)19-20-10-12-21(13-11-20)23-18-22(14-15-24(23)30)36-28(2,3)27(34)35/h10-15,18H,4-9,16-17,19H2,1-3H3,(H,34,35).
What are the key properties of 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid?
2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid has a molecular weight of 494.61 g/mol, XLogP of 6.37, 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[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 59138130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).