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1217525-04-6 | 1H-Indole-1,2-dicarboxylic acid, octahydro-, 1-(1,1-dimethylethyl) ester, (2R)-
CAS No: 1217525-04-6 Catalog No: AG0015SS MDL No:MFCD12198182
Product Description
Catalog Number:
AG0015SS
Chemical Name:
1H-Indole-1,2-dicarboxylic acid, octahydro-, 1-(1,1-dimethylethyl) ester, (2R)-
CAS Number:
1217525-04-6
Molecular Formula:
C14H22NO4-
Molecular Weight:
268.3288
MDL Number:
MFCD12198182
IUPAC Name:
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
InChI:
InChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t9?,10?,11-/m1/s1
InChI Key:
POJYGQHOQQDGQZ-VQXHTEKXSA-N
SMILES:
[O-]C(=O)[C@H]1CC2C(N1C(=O)OC(C)(C)C)CCCC2
Properties
Complexity:
374
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
269.163g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
269.341g/mol
Monoisotopic Mass:
269.163g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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