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115238-59-0 | 2,3(1H)-Isoquinolinedicarboxylic acid, octahydro-, 2-(1,1-diMethylethyl) ester, (3S,4aS,8aS)-
CAS No: 115238-59-0 Catalog No: AG000GHU MDL No:MFCD08458373
Product Description
Catalog Number:
AG000GHU
Chemical Name:
2,3(1H)-Isoquinolinedicarboxylic acid, octahydro-, 2-(1,1-diMethylethyl) ester, (3S,4aS,8aS)-
CAS Number:
115238-59-0
Molecular Formula:
C15H24NO4-
Molecular Weight:
282.3554
MDL Number:
MFCD08458373
IUPAC Name:
(3S,4aS,8aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
InChI:
InChI=1S/C15H25NO4/c1-15(2,3)20-14(19)16-9-11-7-5-4-6-10(11)8-12(16)13(17)18/h10-12H,4-9H2,1-3H3,(H,17,18)/t10-,11+,12-/m0/s1
InChI Key:
WWTFZHGXVCAEKT-TUAOUCFPSA-N
SMILES:
O=C(N1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)[O-])OC(C)(C)C
Properties
Complexity:
388
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
283.178g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
283.368g/mol
Monoisotopic Mass:
283.178g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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