ethyl (1S,2R)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate (2E)-but-2-enedioate

HCID 5284464

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 55567-81-2
Standard SMILES: CCOC(=O)[C@]1(c2ccccc2)CCC=C[C@H]1N(C)C.O=C(O)/C=C/C(=O)O
InChIKey: PMBFJKOESQBPHB-RMLXEDMZSA-N
Molecular formula: C21H27NO6
Average molar mass: 389.4 g/mol
Monoisotopic mass: 389.18383758

Names & identifiers

Preferred name: ethyl (1S,2R)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate (2E)-but-2-enedioate
IUPAC: (E)-but-2-enedioic acid;ethyl (1S,2R)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate

Names & synonyms

SCHEMBL8892388PMBFJKOESQBPHB-RMLXEDMZSA-Nethyl (1S,2R)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate (2E)-but-2-enedioateNS00087559(2E)-But-2-enedioic acid--ethyl (1S,6R)-6-(dimethylamino)-3,6-dihydro[1,1'-biphenyl]-1(2H)-carboxylate (1/1)3-Cyclohexene-1-carboxylic acid, 2-(dimethylamino)-1-phenyl-, ethyl ester, trans-(+/-)-, (e)-2-butenedioate

Database identifiers

CAS: 55567-81-2
PubChem CID: 5284464
DTXSID: DTXSID4021349
UNII: DXT828600R

Properties

Computed structural properties

Topological polar surface area: 104 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 7
Heavy atoms: 28
Formal charge: 0
Complexity: 477

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…