5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid

C15H19NO4 — CID 82683361

IUPAC5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C15H19NO4/c1-8(2-5-11(17)18)7-16-14(19)12-9-3-4-10(6-9)13(12)15(16)20/h3-4,8-10,12-13H,2,5-7H2,1H3,(H,17,18)
InChIKeyWPGZWHMQMKFPQN-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.29
Rot. Bonds5

About 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid

5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid (PubChem CID 82683361) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid
PubChem CID82683361
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C15H19NO4/c1-8(2-5-11(17)18)7-16-14(19)12-9-3-4-10(6-9)13(12)15(16)20/h3-4,8-10,12-13H,2,5-7H2,1H3,(H,17,18)
InChIKeyWPGZWHMQMKFPQN-UHFFFAOYSA-N
XLogP1.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid with MolForge

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Related Compounds

Mgk 264
CID 101008927
Octylbicycloheptenedicarboximide
CID 8227
(3,5-Dioxo-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-4-yl)-acetic acid
CID 315730
3-(3a-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanoic acid
CID 3245308
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanoic acid
CID 2793407
2-Pentyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 36432
4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)butanoic acid
CID 2790628
4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanoic acid
CID 677385
2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanoic acid
CID 315731
6-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)hexanoic acid
CID 2790629
2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-4-methylpentanoic acid
CID 2793617
2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 640233

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid?
The IUPAC name of 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid (CID 82683361) is 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid.
What is the SMILES notation for 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid?
The canonical SMILES for 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid is CC(CCC(=O)O)CN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid?
The InChIKey is WPGZWHMQMKFPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-8(2-5-11(17)18)7-16-14(19)12-9-3-4-10(6-9)13(12)15(16)20/h3-4,8-10,12-13H,2,5-7H2,1H3,(H,17,18).
What are the key properties of 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid?
5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid is sourced from PubChem (CID 82683361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).