methyl (1R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride

C10H16ClNO3 — CID 123131902

IUPACmethyl (1R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
SMILESCOC(=O)C1C(=O)C[C@@H]2CC[C@H]1N2C.Cl
InChIInChI=1S/C10H15NO3.ClH/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2;/h6-7,9H,3-5H2,1-2H3;1H/t6-,7+,9?;/m0./s1
InChIKeyBLATXRMVGPJHDR-AQLFBIHGSA-N
MW233.69 g/mol
LogP0.63
Rot. Bonds1

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

methyl (1R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride (PubChem CID 123131902) has the molecular formula C10H16ClNO3 and a molecular weight of 233.69 g/mol. Its IUPAC name is methyl (1R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (1R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
PubChem CID123131902
Molecular FormulaC10H16ClNO3
Molecular Weight233.69 g/mol
Exact Mass233.08
IUPAC Namemethyl (1R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
SMILESCOC(=O)C1C(=O)C[C@@H]2CC[C@H]1N2C.Cl
InChIInChI=1S/C10H15NO3.ClH/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2;/h6-7,9H,3-5H2,1-2H3;1H/t6-,7+,9?;/m0./s1
InChIKeyBLATXRMVGPJHDR-AQLFBIHGSA-N
XLogP0.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.69
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

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Launch Full Analysis

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 methyl (1R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The IUPAC name of methyl (1R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride (CID 123131902) is methyl (1R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (1R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (1R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride is COC(=O)C1C(=O)C[C@@H]2CC[C@H]1N2C.Cl.
What is the InChIKey of methyl (1R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
The InChIKey is BLATXRMVGPJHDR-AQLFBIHGSA-N. The full InChI is InChI=1S/C10H15NO3.ClH/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2;/h6-7,9H,3-5H2,1-2H3;1H/t6-,7+,9?;/m0./s1.
What are the key properties of methyl (1R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride?
methyl (1R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride has a molecular weight of 233.69 g/mol, XLogP of 0.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride is sourced from PubChem (CID 123131902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).