(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

C16H21NO2 — CID 51893267

IUPAC(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESO=C(O)C1C[C@H]2CCC[C@@H](C1)N2Cc1ccccc1
InChIInChI=1S/C16H21NO2/c18-16(19)13-9-14-7-4-8-15(10-13)17(14)11-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11H2,(H,18,19)/t13?,14-,15+
InChIKeyDHUJKWQJXQNOFG-GOOCMWNKSA-N
MW259.35 g/mol
LogP2.90
Rot. Bonds3

About (1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 51893267) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID51893267
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESO=C(O)C1C[C@H]2CCC[C@@H](C1)N2Cc1ccccc1
InChIInChI=1S/C16H21NO2/c18-16(19)13-9-14-7-4-8-15(10-13)17(14)11-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11H2,(H,18,19)/t13?,14-,15+
InChIKeyDHUJKWQJXQNOFG-GOOCMWNKSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone
CID 171937587
1-adamantyl-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171941569
9-benzyl-N-methoxy-N-methyl-9-azabicyclo[3.3.1]nonane-3-carboxamide
CID 171950969
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 98110557
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 70122183
N-[(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]pyrrolidine-1-carboxamide
CID 1461805
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone
CID 171944859
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1,2-oxazol-4-yl)methanone
CID 171938730
9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde
CID 171936331
(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-amine;dihydrochloride
CID 138376241

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of (1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (CID 51893267) is (1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for (1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for (1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is O=C(O)C1C[C@H]2CCC[C@@H](C1)N2Cc1ccccc1.
What is the InChIKey of (1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is DHUJKWQJXQNOFG-GOOCMWNKSA-N. The full InChI is InChI=1S/C16H21NO2/c18-16(19)13-9-14-7-4-8-15(10-13)17(14)11-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11H2,(H,18,19)/t13?,14-,15+.
What are the key properties of (1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 51893267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).