8-Azabicyclo(3.2.1)octane-3-carboxylic acid, 8-methyl-2-(1H-pyrrol-2-yl)-, methyl ester, (exo,exo)-

HCID 3052002

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Basic information

CAS: 68322-31-6
Standard SMILES: COC(=O)C1CC2CCC(C1c1ccc[nH]1)N2C
InChIKey: OIZWVNZMCVNJSW-UHFFFAOYSA-N
Molecular formula: C14H20N2O2
Average molar mass: 248.32 g/mol
Monoisotopic mass: 248.15247789

Names & identifiers

Preferred name: 8-Azabicyclo(3.2.1)octane-3-carboxylic acid, 8-methyl-2-(1H-pyrrol-2-yl)-, methyl ester, (exo,exo)-
IUPAC: methyl 8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate

Names & synonyms

BRN 0887558(exo,exo)-8-Methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo(3.2.1)octane-3-carboxylic acid methyl ester68322-31-65-25-04-00241 (Beilstein Handbook Reference)8-Azabicyclo(3.2.1)octane-3-carboxylic acid, 8-methyl-2-(1H-pyrrol-2-yl)-, methyl ester, (exo,exo)-RefChem:311756DTXSID10987858methyl 8-methyl-2-(1H-pyrrol-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxylate

Database identifiers

CAS: 68322-31-6
PubChem CID: 3052002
DTXSID: DTXSID10987858

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 45.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 334

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