Home Carboxys Tetrahydro-1H-pyrrolo[3,4-c]isoxazole-5(3H)-carboxylic acid phenylmethyl ester

Tetrahydro-1H-pyrrolo[3,4-c]isoxazole-5(3H)-carboxylic acid phenylmethyl ester

CAS No.:
1174730-77-8
Catalog Number:
AG008TEH
Molecular Formula:
C13H16N2O3
Molecular Weight:
248.2777
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Product Description
Catalog Number:
AG008TEH
Chemical Name:
Tetrahydro-1H-pyrrolo[3,4-c]isoxazole-5(3H)-carboxylic acid phenylmethyl ester
CAS Number:
1174730-77-8
Molecular Formula:
C13H16N2O3
Molecular Weight:
248.2777
MDL Number:
MFCD11973981
IUPAC Name:
benzyl 1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c][1,2]oxazole-5-carboxylate
InChI:
InChI=1S/C13H16N2O3/c16-13(17-8-10-4-2-1-3-5-10)15-6-11-9-18-14-12(11)7-15/h1-5,11-12,14H,6-9H2
InChI Key:
CTIQOBZAVKTZKX-UHFFFAOYSA-N
SMILES:
O=C(N1CC2C(C1)CON2)OCc1ccccc1
Properties
Complexity:
305  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.116g/mol
Formal Charge:
0
Heavy Atom Count:
18  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
248.282g/mol
Monoisotopic Mass:
248.116g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
50.8A^2
Undefined Atom Stereocenter Count:
2  
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1  
Properties