(3R)-2-(2-phenylethyl)-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid

C16H19NO2 — CID 118951531

IUPAC(3R)-2-(2-phenylethyl)-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid
SMILESO=C(O)[C@H]1C2C=CC(CC2)N1CCc1ccccc1
InChIInChI=1S/C16H19NO2/c18-16(19)15-13-6-8-14(9-7-13)17(15)11-10-12-4-2-1-3-5-12/h1-6,8,13-15H,7,9-11H2,(H,18,19)/t13?,14?,15-/m1/s1
InChIKeyNAYPXAFWRVTWCJ-YMAMQOFZSA-N
MW257.33 g/mol
LogP2.33
Rot. Bonds4

About (3R)-2-(2-phenylethyl)-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid

(3R)-2-(2-phenylethyl)-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid (PubChem CID 118951531) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (3R)-2-(2-phenylethyl)-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(2-phenylethyl)-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid
PubChem CID118951531
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(3R)-2-(2-phenylethyl)-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid
SMILESO=C(O)[C@H]1C2C=CC(CC2)N1CCc1ccccc1
InChIInChI=1S/C16H19NO2/c18-16(19)15-13-6-8-14(9-7-13)17(15)11-10-12-4-2-1-3-5-12/h1-6,8,13-15H,7,9-11H2,(H,18,19)/t13?,14?,15-/m1/s1
InChIKeyNAYPXAFWRVTWCJ-YMAMQOFZSA-N
XLogP2.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 121205295
(1R,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 98462583
(2R,6S)-1-(2-phenylethyl)piperidine-2,6-dicarboxylic acid
CID 174568694
(2S)-1-(2-phenylethyl)azetidine-2-carboxylic acid
CID 20637841
(1R,2S,3S,4S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 27520110
methyl (1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 101411862
methyl 1-(2-phenylethyl)azetidine-2-carboxylate
CID 4196688
1-[1-(2-phenylethyl)piperidin-4-yl]propan-2-one
CID 91066531
(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541210
1,3-diethyl-2-(2-phenylethyl)-1,3-dihydroisoindole
CID 156578491
(1R,2S,3S,4S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 11922253
2,2-dimethyl-1-(2-phenylethyl)piperidine-3-carboxylic acid
CID 117019433

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2-phenylethyl)-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid?
The IUPAC name of (3R)-2-(2-phenylethyl)-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid (CID 118951531) is (3R)-2-(2-phenylethyl)-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(2-phenylethyl)-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid?
The canonical SMILES for (3R)-2-(2-phenylethyl)-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid is O=C(O)[C@H]1C2C=CC(CC2)N1CCc1ccccc1.
What is the InChIKey of (3R)-2-(2-phenylethyl)-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid?
The InChIKey is NAYPXAFWRVTWCJ-YMAMQOFZSA-N. The full InChI is InChI=1S/C16H19NO2/c18-16(19)15-13-6-8-14(9-7-13)17(15)11-10-12-4-2-1-3-5-12/h1-6,8,13-15H,7,9-11H2,(H,18,19)/t13?,14?,15-/m1/s1.
What are the key properties of (3R)-2-(2-phenylethyl)-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid?
(3R)-2-(2-phenylethyl)-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2-phenylethyl)-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid is sourced from PubChem (CID 118951531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).