methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid

C22H28F4N2O5 — CID 118744546

IUPACmethyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CCC(=O)N1CCCC2(CCCN2Cc2cccc(F)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN2O3.C2HF3O2/c1-26-19(25)8-7-18(24)22-11-3-9-20(15-22)10-4-12-23(20)14-16-5-2-6-17(21)13-16;3-2(4,5)1(6)7/h2,5-6,13H,3-4,7-12,14-15H2,1H3;(H,6,7)
InChIKeyJKRUZFXYLYNRPP-UHFFFAOYSA-N
MW476.47 g/mol
LogP3.37
Rot. Bonds5

About methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid

methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid (PubChem CID 118744546) has the molecular formula C22H28F4N2O5 and a molecular weight of 476.47 g/mol. Its IUPAC name is methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid
PubChem CID118744546
Molecular FormulaC22H28F4N2O5
Molecular Weight476.47 g/mol
Exact Mass476.19
IUPAC Namemethyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CCC(=O)N1CCCC2(CCCN2Cc2cccc(F)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN2O3.C2HF3O2/c1-26-19(25)8-7-18(24)22-11-3-9-20(15-22)10-4-12-23(20)14-16-5-2-6-17(21)13-16;3-2(4,5)1(6)7/h2,5-6,13H,3-4,7-12,14-15H2,1H3;(H,6,7)
InChIKeyJKRUZFXYLYNRPP-UHFFFAOYSA-N
XLogP3.37
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid (CID 118744546) is methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid is COC(=O)CCC(=O)N1CCCC2(CCCN2Cc2cccc(F)c2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid?
The InChIKey is JKRUZFXYLYNRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O3.C2HF3O2/c1-26-19(25)8-7-18(24)22-11-3-9-20(15-22)10-4-12-23(20)14-16-5-2-6-17(21)13-16;3-2(4,5)1(6)7/h2,5-6,13H,3-4,7-12,14-15H2,1H3;(H,6,7).
What are the key properties of methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid?
methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 476.47 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).