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

C9H16ClNO3 — CID 45157630

IUPAC(1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride
SMILESCN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2.Cl
InChIInChI=1S/C9H15NO3.ClH/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5;/h5-8,11H,2-4H2,1H3,(H,12,13);1H/t5-,6+,7-,8+;/m0./s1
InChIKeyHVWQTEPEBQYIFB-PXXJPSRFSA-N
MW221.68 g/mol
LogP0.34
Rot. Bonds1

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

(1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride (PubChem CID 45157630) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride
PubChem CID45157630
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Name(1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride
SMILESCN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2.Cl
InChIInChI=1S/C9H15NO3.ClH/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5;/h5-8,11H,2-4H2,1H3,(H,12,13);1H/t5-,6+,7-,8+;/m0./s1
InChIKeyHVWQTEPEBQYIFB-PXXJPSRFSA-N
XLogP0.34
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride?
The IUPAC name of (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride (CID 45157630) is (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride?
The canonical SMILES for (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride is CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2.Cl.
What is the InChIKey of (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride?
The InChIKey is HVWQTEPEBQYIFB-PXXJPSRFSA-N. The full InChI is InChI=1S/C9H15NO3.ClH/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5;/h5-8,11H,2-4H2,1H3,(H,12,13);1H/t5-,6+,7-,8+;/m0./s1.
What are the key properties of (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride?
(1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride has a molecular weight of 221.68 g/mol, XLogP of 0.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 45157630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).