Pyrisoxazole, cis-
Basic information
- CAS
291771-83-0- Standard SMILES
CN1O[C@H](c2ccc(Cl)cc2)C[C@]1(C)c1cccnc1- InChIKey
DHTJFQWHCVTNRY-JKSUJKDBSA-N- Molecular formula
- C16H17ClN2O
- Average molar mass
- 288.77 g/mol
- Monoisotopic mass
- 288.1029409
Overview
(3R,5S)-pyrisoxazole is a 3-[5-(4-chlorophenyl)-2,3-dimethyl-1,2-oxazolidin-3-yl]pyridine that is the (3R,5S)-diastereomer of pyrisoxazole.
Names & identifiers
- Preferred name
- Pyrisoxazole, cis-
- IUPAC
- (3R,5S)-5-(4-chlorophenyl)-2,3-dimethyl-3-pyridin-3-yl-1,2-oxazolidine
- English name
- (3R,5S)-pyrisoxazole
- Molecular formula
- C16H17ClN2O
- Molecular weight
- 288.77198
Names & synonyms
Pyrisoxazole, cis-cis-pyrisoxazole291771-83-0UNII-9W78H9C3F49W78H9C3F4Pyridine, 3-((3R,5S)-5-(4-chlorophenyl)-2,3-dimethyl-3-isoxazolidinyl)-, rel-3-[(3R,5S)-5-(4-chlorophenyl)-2,3-dimethyl-1,2-oxazolidin-3-yl]pyridinerel-3-[(3R,5S)-5-(4-Chlorophenyl)-2,3-dimethyl-3-isoxazolidinyl]pyridine(3R,5S)-pyrisoxazoleSCHEMBL2258429CHEBI:83827DTXSID501148654
Show more names
Q27157262
Database identifiers
- CAS
291771-83-0- PubChem CID
- 67337441
- DTXSID
DTXSID501148654- ChEBI
CHEBI:83827- UNII
- 9W78H9C3F4
- Nikkaji
- J3.537.213J
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 25.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 332
Physicochemical properties
- FDA UNII
- 9 W78H9C3F4 · 9W78H9C3F4
Chemistry & industry
Additional notes
DefinitionChEBI: (3R,5S)-pyrisoxazole is a 3-[5-(4-chlorophenyl)-2,3-dimethyl-1,2-oxazolidin-3-yl]pyridine that is the (3R,5S)-diastereomer of pyrisoxazole.
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