(1R,2S,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C16H21NO2 — CID 70607420

IUPAC(1R,2S,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCN1[C@H]2CC[C@@H]1[C@@H](Cc1ccccc1)[C@H](C(=O)O)C2
InChIInChI=1S/C16H21NO2/c1-17-12-7-8-15(17)13(14(10-12)16(18)19)9-11-5-3-2-4-6-11/h2-6,12-15H,7-10H2,1H3,(H,18,19)/t12-,13-,14+,15+/m0/s1
InChIKeyMRVLVNOWPNGHHG-BYNSBNAKSA-N
MW259.35 g/mol
LogP2.41
Rot. Bonds3

About (1R,2S,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid

(1R,2S,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 70607420) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (1R,2S,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID70607420
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(1R,2S,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCN1[C@H]2CC[C@@H]1[C@@H](Cc1ccccc1)[C@H](C(=O)O)C2
InChIInChI=1S/C16H21NO2/c1-17-12-7-8-15(17)13(14(10-12)16(18)19)9-11-5-3-2-4-6-11/h2-6,12-15H,7-10H2,1H3,(H,18,19)/t12-,13-,14+,15+/m0/s1
InChIKeyMRVLVNOWPNGHHG-BYNSBNAKSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2S,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of (1R,2S,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 70607420) is (1R,2S,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for (1R,2S,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CN1[C@H]2CC[C@@H]1[C@@H](Cc1ccccc1)[C@H](C(=O)O)C2.
What is the InChIKey of (1R,2S,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is MRVLVNOWPNGHHG-BYNSBNAKSA-N. The full InChI is InChI=1S/C16H21NO2/c1-17-12-7-8-15(17)13(14(10-12)16(18)19)9-11-5-3-2-4-6-11/h2-6,12-15H,7-10H2,1H3,(H,18,19)/t12-,13-,14+,15+/m0/s1.
What are the key properties of (1R,2S,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
(1R,2S,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 70607420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).