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1251001-17-8 | 2H-Isoindole-2-carboxylic acid, 4-aminooctahydro-, 1,1-dimethylethyl ester, (3aR,4R,7aS)-rel-
CAS No: 1251001-17-8 Catalog No: AG000N60 MDL No:MFCD09753917
Product Description
Catalog Number:
AG000N60
Chemical Name:
2H-Isoindole-2-carboxylic acid, 4-aminooctahydro-, 1,1-dimethylethyl ester, (3aR,4R,7aS)-rel-
CAS Number:
1251001-17-8
Molecular Formula:
C13H24N2O2
Molecular Weight:
240.3419
MDL Number:
MFCD09753917
IUPAC Name:
tert-butyl (3aR,4R,7aS)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
InChI:
InChI=1S/C18H32N2O4/c1-17(2,3)23-15(21)19-14-9-7-8-12-10-20(11-13(12)14)16(22)24-18(4,5)6/h12-14H,7-11H2,1-6H3,(H,19,21)/t12-,13+,14-/m1/s1
InChI Key:
UIEIDXVJEYWTPT-HZSPNIEDSA-N
SMILES:
N[C@@H]1CCC[C@H]2[C@@H]1CN(C2)C(=O)OC(C)(C)C
Properties
Complexity:
478
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
340.236g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
340.464g/mol
Monoisotopic Mass:
340.236g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
67.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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