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318951-52-9 | (3S,3aR,6aS)-2,5-dibenzyl-3-phenyl-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CAS No: 318951-52-9 Catalog No: AG00IYOP MDL No:MFCD00244792
Product Description
Catalog Number:
AG00IYOP
Chemical Name:
(3S,3aR,6aS)-2,5-dibenzyl-3-phenyl-hexahydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CAS Number:
318951-52-9
Molecular Formula:
C25H22N2O3
Molecular Weight:
398.4538
MDL Number:
MFCD00244792
IUPAC Name:
(3R,3aR,6aS)-2,5-dibenzyl-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
InChI:
InChI=1S/C25H22N2O3/c28-24-21-22(20-14-8-3-9-15-20)27(17-19-12-6-2-7-13-19)30-23(21)25(29)26(24)16-18-10-4-1-5-11-18/h1-15,21-23H,16-17H2/t21-,22+,23+/m1/s1
InChI Key:
HZMSYRZEXJWYIO-VJBWXMMDSA-N
SMILES:
O=C1[C@H]2[C@@H](C(=O)N1Cc1ccccc1)ON([C@@H]2c1ccccc1)Cc1ccccc1
Properties
Complexity:
620
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
398.163g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
398.462g/mol
Monoisotopic Mass:
398.163g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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