5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-dihydroisoindole-2-carboxylic acid

C15H18N2O3 — CID 141260054

IUPAC5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-dihydroisoindole-2-carboxylic acid
SMILESO=C(O)N1Cc2ccc(N3C4CCC3COC4)cc2C1
InChIInChI=1S/C15H18N2O3/c18-15(19)16-6-10-1-2-12(5-11(10)7-16)17-13-3-4-14(17)9-20-8-13/h1-2,5,13-14H,3-4,6-9H2,(H,18,19)
InChIKeyXXSJBEHJRBVIFT-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.05
Rot. Bonds1

About 5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-dihydroisoindole-2-carboxylic acid

5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 141260054) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID141260054
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-dihydroisoindole-2-carboxylic acid
SMILESO=C(O)N1Cc2ccc(N3C4CCC3COC4)cc2C1
InChIInChI=1S/C15H18N2O3/c18-15(19)16-6-10-1-2-12(5-11(10)7-16)17-13-3-4-14(17)9-20-8-13/h1-2,5,13-14H,3-4,6-9H2,(H,18,19)
InChIKeyXXSJBEHJRBVIFT-UHFFFAOYSA-N
XLogP2.05
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-dihydroisoindole-2-carboxylic acid (CID 141260054) is 5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-dihydroisoindole-2-carboxylic acid is O=C(O)N1Cc2ccc(N3C4CCC3COC4)cc2C1.
What is the InChIKey of 5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is XXSJBEHJRBVIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-15(19)16-6-10-1-2-12(5-11(10)7-16)17-13-3-4-14(17)9-20-8-13/h1-2,5,13-14H,3-4,6-9H2,(H,18,19).
What are the key properties of 5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-dihydroisoindole-2-carboxylic acid?
5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 141260054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).