5-(1-azabicyclo[2.2.1]heptan-3-yl)-1,2,3,3a,4,7a-hexahydroindene-1,5-dicarboxylic acid

C17H23NO4 — CID 91190132

IUPAC5-(1-azabicyclo[2.2.1]heptan-3-yl)-1,2,3,3a,4,7a-hexahydroindene-1,5-dicarboxylic acid
SMILESO=C(O)C1CCC2CC(C(=O)O)(C3CN4CCC3C4)C=CC21
InChIInChI=1S/C17H23NO4/c19-15(20)13-2-1-10-7-17(16(21)22,5-3-12(10)13)14-9-18-6-4-11(14)8-18/h3,5,10-14H,1-2,4,6-9H2,(H,19,20)(H,21,22)
InChIKeyNEJJZYHVONPUBL-UHFFFAOYSA-N
MW305.37 g/mol
LogP1.70
Rot. Bonds3

About 5-(1-azabicyclo[2.2.1]heptan-3-yl)-1,2,3,3a,4,7a-hexahydroindene-1,5-dicarboxylic acid

5-(1-azabicyclo[2.2.1]heptan-3-yl)-1,2,3,3a,4,7a-hexahydroindene-1,5-dicarboxylic acid (PubChem CID 91190132) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 5-(1-azabicyclo[2.2.1]heptan-3-yl)-1,2,3,3a,4,7a-hexahydroindene-1,5-dicarboxylic acid.

Molecular Properties

Compound Name5-(1-azabicyclo[2.2.1]heptan-3-yl)-1,2,3,3a,4,7a-hexahydroindene-1,5-dicarboxylic acid
PubChem CID91190132
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name5-(1-azabicyclo[2.2.1]heptan-3-yl)-1,2,3,3a,4,7a-hexahydroindene-1,5-dicarboxylic acid
SMILESO=C(O)C1CCC2CC(C(=O)O)(C3CN4CCC3C4)C=CC21
InChIInChI=1S/C17H23NO4/c19-15(20)13-2-1-10-7-17(16(21)22,5-3-12(10)13)14-9-18-6-4-11(14)8-18/h3,5,10-14H,1-2,4,6-9H2,(H,19,20)(H,21,22)
InChIKeyNEJJZYHVONPUBL-UHFFFAOYSA-N
XLogP1.70
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-azabicyclo[2.2.1]heptan-3-yl)-1,2,3,3a,4,7a-hexahydroindene-1,5-dicarboxylic acid?
The IUPAC name of 5-(1-azabicyclo[2.2.1]heptan-3-yl)-1,2,3,3a,4,7a-hexahydroindene-1,5-dicarboxylic acid (CID 91190132) is 5-(1-azabicyclo[2.2.1]heptan-3-yl)-1,2,3,3a,4,7a-hexahydroindene-1,5-dicarboxylic acid.
What is the SMILES notation for 5-(1-azabicyclo[2.2.1]heptan-3-yl)-1,2,3,3a,4,7a-hexahydroindene-1,5-dicarboxylic acid?
The canonical SMILES for 5-(1-azabicyclo[2.2.1]heptan-3-yl)-1,2,3,3a,4,7a-hexahydroindene-1,5-dicarboxylic acid is O=C(O)C1CCC2CC(C(=O)O)(C3CN4CCC3C4)C=CC21.
What is the InChIKey of 5-(1-azabicyclo[2.2.1]heptan-3-yl)-1,2,3,3a,4,7a-hexahydroindene-1,5-dicarboxylic acid?
The InChIKey is NEJJZYHVONPUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c19-15(20)13-2-1-10-7-17(16(21)22,5-3-12(10)13)14-9-18-6-4-11(14)8-18/h3,5,10-14H,1-2,4,6-9H2,(H,19,20)(H,21,22).
What are the key properties of 5-(1-azabicyclo[2.2.1]heptan-3-yl)-1,2,3,3a,4,7a-hexahydroindene-1,5-dicarboxylic acid?
5-(1-azabicyclo[2.2.1]heptan-3-yl)-1,2,3,3a,4,7a-hexahydroindene-1,5-dicarboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-azabicyclo[2.2.1]heptan-3-yl)-1,2,3,3a,4,7a-hexahydroindene-1,5-dicarboxylic acid is sourced from PubChem (CID 91190132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).