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138026-93-4 | Pyrrolo[3,4-b]-1,4-oxazine-6(2H)-carboxylic acid, hexahydro-, 1,1-dimethylethyl ester, (4aR,7aR)-rel-
CAS No: 138026-93-4 Catalog No: AG0017V5 MDL No:MFCD12198673
Product Description
Catalog Number:
AG0017V5
Chemical Name:
Pyrrolo[3,4-b]-1,4-oxazine-6(2H)-carboxylic acid, hexahydro-, 1,1-dimethylethyl ester, (4aR,7aR)-rel-
CAS Number:
138026-93-4
Molecular Formula:
C11H20N2O3
Molecular Weight:
228.2881
MDL Number:
MFCD12198673
IUPAC Name:
tert-butyl (4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate
InChI:
InChI=1S/C11H20N2O3/c1-11(2,3)16-10(14)13-6-8-9(7-13)15-5-4-12-8/h8-9,12H,4-7H2,1-3H3/t8-,9-/m1/s1
InChI Key:
AUXXIKSVHUSTOA-RKDXNWHRSA-N
SMILES:
O=C(N1C[C@@H]2[C@@H](C1)NCCO2)OC(C)(C)C
Properties
Complexity:
275
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
228.147g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
228.292g/mol
Monoisotopic Mass:
228.147g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
50.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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