2-benzyl-1,3,3a,4,5,6-hexahydroisoindole-5-carboxylic acid

C16H19NO2 — CID 19069761

IUPAC2-benzyl-1,3,3a,4,5,6-hexahydroisoindole-5-carboxylic acid
SMILESO=C(O)C1CC=C2CN(Cc3ccccc3)CC2C1
InChIInChI=1S/C16H19NO2/c18-16(19)13-6-7-14-10-17(11-15(14)8-13)9-12-4-2-1-3-5-12/h1-5,7,13,15H,6,8-11H2,(H,18,19)
InChIKeyGZLYNZHMGUKPRE-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.54
Rot. Bonds3

About 2-benzyl-1,3,3a,4,5,6-hexahydroisoindole-5-carboxylic acid

2-benzyl-1,3,3a,4,5,6-hexahydroisoindole-5-carboxylic acid (PubChem CID 19069761) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-benzyl-1,3,3a,4,5,6-hexahydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-1,3,3a,4,5,6-hexahydroisoindole-5-carboxylic acid
PubChem CID19069761
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name2-benzyl-1,3,3a,4,5,6-hexahydroisoindole-5-carboxylic acid
SMILESO=C(O)C1CC=C2CN(Cc3ccccc3)CC2C1
InChIInChI=1S/C16H19NO2/c18-16(19)13-6-7-14-10-17(11-15(14)8-13)9-12-4-2-1-3-5-12/h1-5,7,13,15H,6,8-11H2,(H,18,19)
InChIKeyGZLYNZHMGUKPRE-UHFFFAOYSA-N
XLogP2.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-benzyl-1,3,3a,4,5,6-hexahydroisoindole-5-carboxylic acid?
The IUPAC name of 2-benzyl-1,3,3a,4,5,6-hexahydroisoindole-5-carboxylic acid (CID 19069761) is 2-benzyl-1,3,3a,4,5,6-hexahydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-benzyl-1,3,3a,4,5,6-hexahydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-benzyl-1,3,3a,4,5,6-hexahydroisoindole-5-carboxylic acid is O=C(O)C1CC=C2CN(Cc3ccccc3)CC2C1.
What is the InChIKey of 2-benzyl-1,3,3a,4,5,6-hexahydroisoindole-5-carboxylic acid?
The InChIKey is GZLYNZHMGUKPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c18-16(19)13-6-7-14-10-17(11-15(14)8-13)9-12-4-2-1-3-5-12/h1-5,7,13,15H,6,8-11H2,(H,18,19).
What are the key properties of 2-benzyl-1,3,3a,4,5,6-hexahydroisoindole-5-carboxylic acid?
2-benzyl-1,3,3a,4,5,6-hexahydroisoindole-5-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,3,3a,4,5,6-hexahydroisoindole-5-carboxylic acid is sourced from PubChem (CID 19069761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).