4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethyl-4-oxobutanoic acid

C20H24F2N2O5 — CID 11992226

IUPAC4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)O)C(=O)N1CCC2(CC1)CN(Cc1ccc(F)c(F)c1)C(=O)O2
InChIInChI=1S/C20H24F2N2O5/c1-19(2,10-16(25)26)17(27)23-7-5-20(6-8-23)12-24(18(28)29-20)11-13-3-4-14(21)15(22)9-13/h3-4,9H,5-8,10-12H2,1-2H3,(H,25,26)
InChIKeySOGDMZMUIXZFOV-UHFFFAOYSA-N
MW410.42 g/mol
LogP2.78
Rot. Bonds5

About 4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethyl-4-oxobutanoic acid

4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethyl-4-oxobutanoic acid (PubChem CID 11992226) has the molecular formula C20H24F2N2O5 and a molecular weight of 410.42 g/mol. Its IUPAC name is 4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethyl-4-oxobutanoic acid
PubChem CID11992226
Molecular FormulaC20H24F2N2O5
Molecular Weight410.42 g/mol
Exact Mass410.17
IUPAC Name4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)O)C(=O)N1CCC2(CC1)CN(Cc1ccc(F)c(F)c1)C(=O)O2
InChIInChI=1S/C20H24F2N2O5/c1-19(2,10-16(25)26)17(27)23-7-5-20(6-8-23)12-24(18(28)29-20)11-13-3-4-14(21)15(22)9-13/h3-4,9H,5-8,10-12H2,1-2H3,(H,25,26)
InChIKeySOGDMZMUIXZFOV-UHFFFAOYSA-N
XLogP2.78
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethyl-4-oxobutanoic acid (CID 11992226) is 4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)O)C(=O)N1CCC2(CC1)CN(Cc1ccc(F)c(F)c1)C(=O)O2.
What is the InChIKey of 4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethyl-4-oxobutanoic acid?
The InChIKey is SOGDMZMUIXZFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O5/c1-19(2,10-16(25)26)17(27)23-7-5-20(6-8-23)12-24(18(28)29-20)11-13-3-4-14(21)15(22)9-13/h3-4,9H,5-8,10-12H2,1-2H3,(H,25,26).
What are the key properties of 4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethyl-4-oxobutanoic acid?
4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethyl-4-oxobutanoic acid has a molecular weight of 410.42 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 11992226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).