2H-1,4-Benzoxazin-3(4H)-one, 4-(1-phenethyl-3-pyrrolidinyl)-, oxalate (1:1)
Basic information
- CAS
23247-06-5- Standard SMILES
O=C([O-])C(=O)O.O=C1COc2ccccc2N1C1CC[NH+](CCc2ccccc2)C1- InChIKey
NKEONMFPIRYHAL-UHFFFAOYSA-N- Molecular formula
- C22H24N2O6
- Average molar mass
- 412.4 g/mol
- Monoisotopic mass
- 412.16343649
Names & identifiers
- Preferred name
- 2H-1,4-Benzoxazin-3(4H)-one, 4-(1-phenethyl-3-pyrrolidinyl)-, oxalate (1:1)
- IUPAC
- 2-hydroxy-2-oxoacetate;4-[1-(2-phenylethyl)pyrrolidin-1-ium-3-yl]-1,4-benzoxazin-3-one
Names & synonyms
4-(1-Phenethyl-3-pyrrolidinyl)-2H-1,4-benzoxazin-3(4H)-one oxalate (1:1)2H-1,4-BENZOXAZIN-3(4H)-ONE, 4-(1-PHENETHYL-3-PYRROLIDINYL)-, OXALATE (1:1)23247-06-5RefChem:267938
Database identifiers
- CAS
23247-06-5- PubChem CID
- 31746
Properties
Computed structural properties
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 513
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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