3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid chloride

C9H15ClNO3- — CID 53313515

IUPAC3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid chloride
SMILESCN1C2CCC1C(C(=O)O)C(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/p-1
InChIKeyHVWQTEPEBQYIFB-UHFFFAOYSA-M
MW220.68 g/mol
LogP-3.08
Rot. Bonds1

About 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid chloride

3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid chloride (PubChem CID 53313515) has the molecular formula C9H15ClNO3- and a molecular weight of 220.68 g/mol. Its IUPAC name is 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid chloride.

Molecular Properties

Compound Name3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid chloride
PubChem CID53313515
Molecular FormulaC9H15ClNO3-
Molecular Weight220.68 g/mol
Exact Mass220.07
IUPAC Name3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid chloride
SMILESCN1C2CCC1C(C(=O)O)C(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/p-1
InChIKeyHVWQTEPEBQYIFB-UHFFFAOYSA-M
XLogP-3.08
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 5-3.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(-)-Ecgonine methyl ester
CID 104904
8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-hydroxy-8-methyl-, methyl ester, (1R,2R,3S,5S)-
CID 443844
Ecgonine
CID 91460
8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 3-hydroxy-8-methyl-, hydrochloride (1:1), (1R,2R,3S,5S)-
CID 45157630
methyl (1R,2R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11127215
(2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 443003
Pseudoecgonine
CID 443845
3-Hydroxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid
CID 11972343
Methyl 3-hydroxy-8-methyl-8-azabicyclo(3.2.1)octane-2-carboxylate
CID 251884
methyl (1R,2S,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 14151193
Ecgonine methyl ester hydrochloride
CID 162352
Ecgonine ethyl ester
CID 18656861

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid chloride?
The IUPAC name of 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid chloride (CID 53313515) is 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid chloride.
What is the SMILES notation for 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid chloride?
The canonical SMILES for 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid chloride is CN1C2CCC1C(C(=O)O)C(O)C2.[Cl-].
What is the InChIKey of 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid chloride?
The InChIKey is HVWQTEPEBQYIFB-UHFFFAOYSA-M. 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/p-1.
What are the key properties of 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid chloride?
3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid chloride has a molecular weight of 220.68 g/mol, XLogP of -3.08, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid chloride is sourced from PubChem (CID 53313515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).