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

C9H15NO2 — CID 57138153

IUPAC(2S,5S)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN1C2CC[C@@H]1CC[C@@H]2C(=O)O
InChIInChI=1S/C9H15NO2/c1-10-6-2-4-7(9(11)12)8(10)5-3-6/h6-8H,2-5H2,1H3,(H,11,12)/t6-,7-,8?/m0/s1
InChIKeyTXSARNVUDNBDKR-WPZUCAASSA-N
MW169.22 g/mol
LogP0.94
Rot. Bonds1

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

(2S,5S)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 57138153) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (2S,5S)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID57138153
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(2S,5S)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN1C2CC[C@@H]1CC[C@@H]2C(=O)O
InChIInChI=1S/C9H15NO2/c1-10-6-2-4-7(9(11)12)8(10)5-3-6/h6-8H,2-5H2,1H3,(H,11,12)/t6-,7-,8?/m0/s1
InChIKeyTXSARNVUDNBDKR-WPZUCAASSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (2S,5S)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid (CID 57138153) is (2S,5S)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (2S,5S)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid is CN1C2CC[C@@H]1CC[C@@H]2C(=O)O.
What is the InChIKey of (2S,5S)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is TXSARNVUDNBDKR-WPZUCAASSA-N. The full InChI is InChI=1S/C9H15NO2/c1-10-6-2-4-7(9(11)12)8(10)5-3-6/h6-8H,2-5H2,1H3,(H,11,12)/t6-,7-,8?/m0/s1.
What are the key properties of (2S,5S)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
(2S,5S)-8-methyl-8-azabicyclo[3.2.1]octane-2-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 (2S,5S)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 57138153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).