(1S,5R,6S)-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylic acid

C9H15NO2 — CID 131859498

IUPAC(1S,5R,6S)-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylic acid
SMILESCN1[C@H]2CCC[C@@H]1[C@@H](C(=O)O)C2
InChIInChI=1S/C9H15NO2/c1-10-6-3-2-4-8(10)7(5-6)9(11)12/h6-8H,2-5H2,1H3,(H,11,12)/t6-,7-,8+/m0/s1
InChIKeyHEBHFOMJSXBFOC-BIIVOSGPSA-N
MW169.22 g/mol
LogP0.94
Rot. Bonds1

About (1S,5R,6S)-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylic acid

(1S,5R,6S)-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylic acid (PubChem CID 131859498) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (1S,5R,6S)-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,6S)-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylic acid
PubChem CID131859498
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(1S,5R,6S)-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylic acid
SMILESCN1[C@H]2CCC[C@@H]1[C@@H](C(=O)O)C2
InChIInChI=1S/C9H15NO2/c1-10-6-3-2-4-8(10)7(5-6)9(11)12/h6-8H,2-5H2,1H3,(H,11,12)/t6-,7-,8+/m0/s1
InChIKeyHEBHFOMJSXBFOC-BIIVOSGPSA-N
XLogP0.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclobutyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 115034083
8-methyl-2-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 115035151
(1R,2S,3R,5S)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 70607420
2-(3,4,5-trimethylpiperazin-1-yl)cyclopentane-1-carboxylic acid
CID 114540602
7-methylsulfinyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 127006196
(5R)-6-methyl-6-azabicyclo[3.1.1]heptane
CID 176941052
(1R,2S,5S,9S,11R)-11-methyl-13-azatricyclo[7.3.1.05,13]tridecane-2-carboxylic acid
CID 101416391
(1R,2R,3S,5S)-2-(3-hydroxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 70607261
8-methyl-2-thiophen-2-yl-8-azabicyclo[3.2.1]octane-3-carboxylic acid;hydrochloride
CID 70575107
3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid chloride
CID 53313515
2-(4-methylpiperazin-1-yl)cyclopentane-1-carboxylic acid
CID 63069445
cyclopropyl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171939010

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylic acid?
The IUPAC name of (1S,5R,6S)-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylic acid (CID 131859498) is (1S,5R,6S)-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylic acid.
What is the SMILES notation for (1S,5R,6S)-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylic acid?
The canonical SMILES for (1S,5R,6S)-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylic acid is CN1[C@H]2CCC[C@@H]1[C@@H](C(=O)O)C2.
What is the InChIKey of (1S,5R,6S)-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylic acid?
The InChIKey is HEBHFOMJSXBFOC-BIIVOSGPSA-N. The full InChI is InChI=1S/C9H15NO2/c1-10-6-3-2-4-8(10)7(5-6)9(11)12/h6-8H,2-5H2,1H3,(H,11,12)/t6-,7-,8+/m0/s1.
What are the key properties of (1S,5R,6S)-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylic acid?
(1S,5R,6S)-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylic acid has a molecular weight of 169.22 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylic acid is sourced from PubChem (CID 131859498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).