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88056-92-2 | (3R,5S,8AR)-3-phenylhexahydro-2H-oxazolo[3,2-a]pyridine-5-carbonitrile
CAS No: 88056-92-2 Catalog No: AG003BB7 MDL No:MFCD00142338
Product Description
Catalog Number:
AG003BB7
Chemical Name:
(3R,5S,8AR)-3-phenylhexahydro-2H-oxazolo[3,2-a]pyridine-5-carbonitrile
CAS Number:
88056-92-2
Molecular Formula:
C14H16N2O
Molecular Weight:
228.2896
MDL Number:
MFCD00142338
IUPAC Name:
(3R,5S,8aR)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
InChI:
InChI=1S/C14H16N2O/c15-9-12-7-4-8-14-16(12)13(10-17-14)11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-8,10H2/t12-,13-,14+/m0/s1
InChI Key:
GQHMNZGZXHZLEN-MELADBBJSA-N
SMILES:
N#C[C@@H]1CCC[C@@H]2N1[C@@H](CO2)c1ccccc1
Properties
Complexity:
315
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
228.126g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.295g/mol
Monoisotopic Mass:
228.126g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
36.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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