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1246034-86-5 | 2,6(1H)-Isoquinolinedicarboxylic acid, octahydro-, 2-(1,1-dimethylethyl) ester
CAS No: 1246034-86-5 Catalog No: AG000MGK MDL No:MFCD11223651
Product Description
Catalog Number:
AG000MGK
Chemical Name:
2,6(1H)-Isoquinolinedicarboxylic acid, octahydro-, 2-(1,1-dimethylethyl) ester
CAS Number:
1246034-86-5
Molecular Formula:
C15H24NO4-
Molecular Weight:
282.3554
MDL Number:
MFCD11223651
IUPAC Name:
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-6-carboxylic acid
InChI:
InChI=1S/C15H25NO4/c1-15(2,3)20-14(19)16-7-6-10-8-11(13(17)18)4-5-12(10)9-16/h10-12H,4-9H2,1-3H3,(H,17,18)
InChI Key:
CYJKTZMTUVOTHR-UHFFFAOYSA-N
SMILES:
[O-]C(=O)C1CCC2C(C1)CCN(C2)C(=O)OC(C)(C)C
Properties
Complexity:
388
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
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:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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