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

C30H37FN2O4 — CID 59138160

IUPAC2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoic acid
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OC(C(=O)O)C(C)C)ccc2F)cc1
InChIInChI=1S/C30H37FN2O4/c1-4-5-9-26-32-30(16-7-6-8-17-30)29(36)33(26)19-21-10-12-22(13-11-21)24-18-23(14-15-25(24)31)37-27(20(2)3)28(34)35/h10-15,18,20,27H,4-9,16-17,19H2,1-3H3,(H,34,35)
InChIKeyRYTGZOXHBVBZJM-UHFFFAOYSA-N
MW508.63 g/mol
LogP6.61
Rot. Bonds10

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

2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoic acid (PubChem CID 59138160) has the molecular formula C30H37FN2O4 and a molecular weight of 508.63 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]-3-methylbutanoic 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]-3-methylbutanoic acid
PubChem CID59138160
Molecular FormulaC30H37FN2O4
Molecular Weight508.63 g/mol
Exact Mass508.27
IUPAC Name2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoic acid
SMILESCCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OC(C(=O)O)C(C)C)ccc2F)cc1
InChIInChI=1S/C30H37FN2O4/c1-4-5-9-26-32-30(16-7-6-8-17-30)29(36)33(26)19-21-10-12-22(13-11-21)24-18-23(14-15-25(24)31)37-27(20(2)3)28(34)35/h10-15,18,20,27H,4-9,16-17,19H2,1-3H3,(H,34,35)
InChIKeyRYTGZOXHBVBZJM-UHFFFAOYSA-N
XLogP6.61
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 56.61
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[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoic 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]-3-methylbutanoic acid (CID 59138160) is 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoic 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]-3-methylbutanoic 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]-3-methylbutanoic acid is CCCCC1=NC2(CCCCC2)C(=O)N1Cc1ccc(-c2cc(OC(C(=O)O)C(C)C)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]-3-methylbutanoic acid?
The InChIKey is RYTGZOXHBVBZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN2O4/c1-4-5-9-26-32-30(16-7-6-8-17-30)29(36)33(26)19-21-10-12-22(13-11-21)24-18-23(14-15-25(24)31)37-27(20(2)3)28(34)35/h10-15,18,20,27H,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]-3-methylbutanoic acid?
2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]-4-fluorophenoxy]-3-methylbutanoic acid has a molecular weight of 508.63 g/mol, XLogP of 6.61, 10 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]-3-methylbutanoic acid is sourced from PubChem (CID 59138160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).