5-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3-methyl-5-oxopentanoic acid

C20H24F2N2O5 — CID 11992224

IUPAC5-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)N1CCC2(CC1)CN(Cc1ccc(F)c(F)c1)C(=O)O2
InChIInChI=1S/C20H24F2N2O5/c1-13(9-18(26)27)8-17(25)23-6-4-20(5-7-23)12-24(19(28)29-20)11-14-2-3-15(21)16(22)10-14/h2-3,10,13H,4-9,11-12H2,1H3,(H,26,27)
InChIKeyXDPOLZQRTGNNDD-UHFFFAOYSA-N
MW410.42 g/mol
LogP2.78
Rot. Bonds6

About 5-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3-methyl-5-oxopentanoic acid

5-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 11992224) has the molecular formula C20H24F2N2O5 and a molecular weight of 410.42 g/mol. Its IUPAC name is 5-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3-methyl-5-oxopentanoic acid
PubChem CID11992224
Molecular FormulaC20H24F2N2O5
Molecular Weight410.42 g/mol
Exact Mass410.17
IUPAC Name5-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)N1CCC2(CC1)CN(Cc1ccc(F)c(F)c1)C(=O)O2
InChIInChI=1S/C20H24F2N2O5/c1-13(9-18(26)27)8-17(25)23-6-4-20(5-7-23)12-24(19(28)29-20)11-14-2-3-15(21)16(22)10-14/h2-3,10,13H,4-9,11-12H2,1H3,(H,26,27)
InChIKeyXDPOLZQRTGNNDD-UHFFFAOYSA-N
XLogP2.78
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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 5-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3-methyl-5-oxopentanoic acid (CID 11992224) is 5-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)N1CCC2(CC1)CN(Cc1ccc(F)c(F)c1)C(=O)O2.
What is the InChIKey of 5-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is XDPOLZQRTGNNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O5/c1-13(9-18(26)27)8-17(25)23-6-4-20(5-7-23)12-24(19(28)29-20)11-14-2-3-15(21)16(22)10-14/h2-3,10,13H,4-9,11-12H2,1H3,(H,26,27).
What are the key properties of 5-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3-methyl-5-oxopentanoic acid?
5-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 410.42 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 11992224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).