2-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid

C16H18N2O3 — CID 103999777

IUPAC2-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(C(=O)N1CC3CCC1C3)C2
InChIInChI=1S/C16H18N2O3/c19-15(20)11-2-3-12-8-17(9-13(12)6-11)16(21)18-7-10-1-4-14(18)5-10/h2-3,6,10,14H,1,4-5,7-9H2,(H,19,20)
InChIKeyVGUXKHNYPIFANU-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.30
Rot. Bonds1

About 2-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid

2-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103999777) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103999777
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(C(=O)N1CC3CCC1C3)C2
InChIInChI=1S/C16H18N2O3/c19-15(20)11-2-3-12-8-17(9-13(12)6-11)16(21)18-7-10-1-4-14(18)5-10/h2-3,6,10,14H,1,4-5,7-9H2,(H,19,20)
InChIKeyVGUXKHNYPIFANU-UHFFFAOYSA-N
XLogP2.30
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 103999777) is 2-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)CN(C(=O)N1CC3CCC1C3)C2.
What is the InChIKey of 2-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is VGUXKHNYPIFANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-15(20)11-2-3-12-8-17(9-13(12)6-11)16(21)18-7-10-1-4-14(18)5-10/h2-3,6,10,14H,1,4-5,7-9H2,(H,19,20).
What are the key properties of 2-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103999777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).