4-[[(1S)-9-hydroxy-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]decan-8-yl]oxy]-4-oxobutanoic acid

C19H19NO7 — CID 166728451

IUPAC4-[[(1S)-9-hydroxy-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]decan-8-yl]oxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC1C2C[C@H](C1O)C1C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C19H19NO7/c21-12(22)6-7-13(23)27-17-11-8-10(16(17)24)14-15(11)19(26)20(18(14)25)9-4-2-1-3-5-9/h1-5,10-11,14-17,24H,6-8H2,(H,21,22)/t10-,11?,14?,15?,16?,17?/m0/s1
InChIKeyLEMYOKJVLYNEPO-CAIAJGCOSA-N
MW373.36 g/mol
LogP0.58
Rot. Bonds5

About 4-[[(1S)-9-hydroxy-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]decan-8-yl]oxy]-4-oxobutanoic acid

4-[[(1S)-9-hydroxy-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]decan-8-yl]oxy]-4-oxobutanoic acid (PubChem CID 166728451) has the molecular formula C19H19NO7 and a molecular weight of 373.36 g/mol. Its IUPAC name is 4-[[(1S)-9-hydroxy-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]decan-8-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1S)-9-hydroxy-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]decan-8-yl]oxy]-4-oxobutanoic acid
PubChem CID166728451
Molecular FormulaC19H19NO7
Molecular Weight373.36 g/mol
Exact Mass373.12
IUPAC Name4-[[(1S)-9-hydroxy-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]decan-8-yl]oxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC1C2C[C@H](C1O)C1C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C19H19NO7/c21-12(22)6-7-13(23)27-17-11-8-10(16(17)24)14-15(11)19(26)20(18(14)25)9-4-2-1-3-5-9/h1-5,10-11,14-17,24H,6-8H2,(H,21,22)/t10-,11?,14?,15?,16?,17?/m0/s1
InChIKeyLEMYOKJVLYNEPO-CAIAJGCOSA-N
XLogP0.58
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-9-hydroxy-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]decan-8-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1S)-9-hydroxy-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]decan-8-yl]oxy]-4-oxobutanoic acid (CID 166728451) is 4-[[(1S)-9-hydroxy-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]decan-8-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1S)-9-hydroxy-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]decan-8-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1S)-9-hydroxy-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]decan-8-yl]oxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OC1C2C[C@H](C1O)C1C(=O)N(c3ccccc3)C(=O)C21.
What is the InChIKey of 4-[[(1S)-9-hydroxy-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]decan-8-yl]oxy]-4-oxobutanoic acid?
The InChIKey is LEMYOKJVLYNEPO-CAIAJGCOSA-N. The full InChI is InChI=1S/C19H19NO7/c21-12(22)6-7-13(23)27-17-11-8-10(16(17)24)14-15(11)19(26)20(18(14)25)9-4-2-1-3-5-9/h1-5,10-11,14-17,24H,6-8H2,(H,21,22)/t10-,11?,14?,15?,16?,17?/m0/s1.
What are the key properties of 4-[[(1S)-9-hydroxy-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]decan-8-yl]oxy]-4-oxobutanoic acid?
4-[[(1S)-9-hydroxy-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]decan-8-yl]oxy]-4-oxobutanoic acid has a molecular weight of 373.36 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-9-hydroxy-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]decan-8-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 166728451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).