(2S,9R,9aS)-2-ethyl-1,2,3,4,9,9a-hexahydroacridine-9-carboxylic acid

C16H19NO2 — CID 40553639

IUPAC(2S,9R,9aS)-2-ethyl-1,2,3,4,9,9a-hexahydroacridine-9-carboxylic acid
SMILESCC[C@H]1CCC2=Nc3ccccc3[C@H](C(=O)O)[C@@H]2C1
InChIInChI=1S/C16H19NO2/c1-2-10-7-8-14-12(9-10)15(16(18)19)11-5-3-4-6-13(11)17-14/h3-6,10,12,15H,2,7-9H2,1H3,(H,18,19)/t10-,12+,15-/m0/s1
InChIKeyRUOLINNBZYUUEU-NVBFEUDRSA-N
MW257.33 g/mol
LogP3.77
Rot. Bonds2

About (2S,9R,9aS)-2-ethyl-1,2,3,4,9,9a-hexahydroacridine-9-carboxylic acid

(2S,9R,9aS)-2-ethyl-1,2,3,4,9,9a-hexahydroacridine-9-carboxylic acid (PubChem CID 40553639) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S,9R,9aS)-2-ethyl-1,2,3,4,9,9a-hexahydroacridine-9-carboxylic acid.

Molecular Properties

Compound Name(2S,9R,9aS)-2-ethyl-1,2,3,4,9,9a-hexahydroacridine-9-carboxylic acid
PubChem CID40553639
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(2S,9R,9aS)-2-ethyl-1,2,3,4,9,9a-hexahydroacridine-9-carboxylic acid
SMILESCC[C@H]1CCC2=Nc3ccccc3[C@H](C(=O)O)[C@@H]2C1
InChIInChI=1S/C16H19NO2/c1-2-10-7-8-14-12(9-10)15(16(18)19)11-5-3-4-6-13(11)17-14/h3-6,10,12,15H,2,7-9H2,1H3,(H,18,19)/t10-,12+,15-/m0/s1
InChIKeyRUOLINNBZYUUEU-NVBFEUDRSA-N
XLogP3.77
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,9R,9aS)-2-ethyl-1,2,3,4,9,9a-hexahydroacridine-9-carboxylic acid?
The IUPAC name of (2S,9R,9aS)-2-ethyl-1,2,3,4,9,9a-hexahydroacridine-9-carboxylic acid (CID 40553639) is (2S,9R,9aS)-2-ethyl-1,2,3,4,9,9a-hexahydroacridine-9-carboxylic acid.
What is the SMILES notation for (2S,9R,9aS)-2-ethyl-1,2,3,4,9,9a-hexahydroacridine-9-carboxylic acid?
The canonical SMILES for (2S,9R,9aS)-2-ethyl-1,2,3,4,9,9a-hexahydroacridine-9-carboxylic acid is CC[C@H]1CCC2=Nc3ccccc3[C@H](C(=O)O)[C@@H]2C1.
What is the InChIKey of (2S,9R,9aS)-2-ethyl-1,2,3,4,9,9a-hexahydroacridine-9-carboxylic acid?
The InChIKey is RUOLINNBZYUUEU-NVBFEUDRSA-N. The full InChI is InChI=1S/C16H19NO2/c1-2-10-7-8-14-12(9-10)15(16(18)19)11-5-3-4-6-13(11)17-14/h3-6,10,12,15H,2,7-9H2,1H3,(H,18,19)/t10-,12+,15-/m0/s1.
What are the key properties of (2S,9R,9aS)-2-ethyl-1,2,3,4,9,9a-hexahydroacridine-9-carboxylic acid?
(2S,9R,9aS)-2-ethyl-1,2,3,4,9,9a-hexahydroacridine-9-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9R,9aS)-2-ethyl-1,2,3,4,9,9a-hexahydroacridine-9-carboxylic acid is sourced from PubChem (CID 40553639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).