Methyl 3-hydroxy-8-methyl-8-azabicyclo(3.2.1)octane-2-carboxylate

HCID 251884

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)C1C(O)CC2CCC1N2C
InChIKey: QIQNNBXHAYSQRY-UHFFFAOYSA-N
Molecular formula: C10H17NO3
Average molar mass: 199.25 g/mol
Monoisotopic mass: 199.1208434

Names & identifiers

Preferred name: Methyl 3-hydroxy-8-methyl-8-azabicyclo(3.2.1)octane-2-carboxylate
IUPAC: methyl 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

Names & synonyms

DTXSID30864011Methyl 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylateMethyl 3-hydroxy-8-methyl-8-azabicyclo(3.2.1)octane-2-carboxylateRefChem:1089414DTXCID40812568(+)-Pseudoecgonine Methyl Ester65913-90-8Alloecgonine, methyl esterSCHEMBL329030CHEMBL305331QIQNNBXHAYSQRY-UHFFFAOYSA-NQCA91390

Show more names

NCGC00247340-01Methyl 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate #

Database identifiers

PubChem CID: 251884
DTXSID: DTXSID30864011
ChEMBL: CHEMBL305331

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 49.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 244

Experimental & physicochemical properties

Kovats Retention Index · 2 items

1516；1439；1440；1471.5

1504；1496.3；1483.6

Related reactions

3 records

New reaction record

HRID 282204As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 830191As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 952214As productValidation data from https://doi.org/10.1039/C8SC04228D

Compound notes

Loading…