[3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-amino-2-methylpropanoate

C25H26ClFN2O3 — CID 71090913

IUPAC[3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-amino-2-methylpropanoate
SMILESCC(C)(N)C(=O)OC1=C(c2cc(-c3ccc(F)cc3)ccc2Cl)C(=O)NC12CCCCC2
InChIInChI=1S/C25H26ClFN2O3/c1-24(2,28)23(31)32-21-20(22(30)29-25(21)12-4-3-5-13-25)18-14-16(8-11-19(18)26)15-6-9-17(27)10-7-15/h6-11,14H,3-5,12-13,28H2,1-2H3,(H,29,30)
InChIKeyXBSHPGWBFIYLTG-UHFFFAOYSA-N
MW456.95 g/mol
LogP4.97
Rot. Bonds4

About [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-amino-2-methylpropanoate

[3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-amino-2-methylpropanoate (PubChem CID 71090913) has the molecular formula C25H26ClFN2O3 and a molecular weight of 456.95 g/mol. Its IUPAC name is [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-amino-2-methylpropanoate.

Molecular Properties

Compound Name[3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-amino-2-methylpropanoate
PubChem CID71090913
Molecular FormulaC25H26ClFN2O3
Molecular Weight456.95 g/mol
Exact Mass456.16
IUPAC Name[3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-amino-2-methylpropanoate
SMILESCC(C)(N)C(=O)OC1=C(c2cc(-c3ccc(F)cc3)ccc2Cl)C(=O)NC12CCCCC2
InChIInChI=1S/C25H26ClFN2O3/c1-24(2,28)23(31)32-21-20(22(30)29-25(21)12-4-3-5-13-25)18-14-16(8-11-19(18)26)15-6-9-17(27)10-7-15/h6-11,14H,3-5,12-13,28H2,1-2H3,(H,29,30)
InChIKeyXBSHPGWBFIYLTG-UHFFFAOYSA-N
XLogP4.97
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-amino-2-methylpropanoate?
The IUPAC name of [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-amino-2-methylpropanoate (CID 71090913) is [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-amino-2-methylpropanoate.
What is the SMILES notation for [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-amino-2-methylpropanoate?
The canonical SMILES for [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-amino-2-methylpropanoate is CC(C)(N)C(=O)OC1=C(c2cc(-c3ccc(F)cc3)ccc2Cl)C(=O)NC12CCCCC2.
What is the InChIKey of [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-amino-2-methylpropanoate?
The InChIKey is XBSHPGWBFIYLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O3/c1-24(2,28)23(31)32-21-20(22(30)29-25(21)12-4-3-5-13-25)18-14-16(8-11-19(18)26)15-6-9-17(27)10-7-15/h6-11,14H,3-5,12-13,28H2,1-2H3,(H,29,30).
What are the key properties of [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-amino-2-methylpropanoate?
[3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-amino-2-methylpropanoate has a molecular weight of 456.95 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-amino-2-methylpropanoate is sourced from PubChem (CID 71090913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).