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158706-46-8 | 1,2-Pyrrolidinedicarboxylic acid, 5-phenyl-, 1-(1,1-dimethylethyl) ester, (2R,5S)-
CAS No: 158706-46-8 Catalog No: AG001QS1 MDL No:MFCD01321009
Product Description
Catalog Number:
AG001QS1
Chemical Name:
1,2-Pyrrolidinedicarboxylic acid, 5-phenyl-, 1-(1,1-dimethylethyl) ester, (2R,5S)-
CAS Number:
158706-46-8
Molecular Formula:
C16H20NO4-
Molecular Weight:
290.3343
MDL Number:
MFCD01321009
IUPAC Name:
(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid
InChI:
InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-12(9-10-13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
InChI Key:
ADTXMICUZGOWDF-QWHCGFSZSA-N
SMILES:
[O-]C(=O)[C@H]1CC[C@H](N1C(=O)OC(C)(C)C)c1ccccc1
Properties
Complexity:
396
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
291.147g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
291.347g/mol
Monoisotopic Mass:
291.147g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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