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1000415-75-7 | 1,3-Pyrrolidinedicarboxylic acid, 4-(4-methoxyphenyl)-, 1-(1,1-dimethylethyl) ester, (3R,4S)-rel-
CAS No: 1000415-75-7 Catalog No: AG0000NA MDL No:MFCD02089476
Product Description
Catalog Number:
AG0000NA
Chemical Name:
1,3-Pyrrolidinedicarboxylic acid, 4-(4-methoxyphenyl)-, 1-(1,1-dimethylethyl) ester, (3R,4S)-rel-
CAS Number:
1000415-75-7
Molecular Formula:
C17H22NO5-
Molecular Weight:
320.3603
MDL Number:
MFCD02089476
IUPAC Name:
(3R,4S)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
InChI:
InChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-9-13(14(10-18)15(19)20)11-5-7-12(22-4)8-6-11/h5-8,13-14H,9-10H2,1-4H3,(H,19,20)/t13-,14+/m1/s1
InChI Key:
ISEHHCOIDMZBSU-KGLIPLIRSA-N
SMILES:
COc1ccc(cc1)[C@H]1CN(C[C@@H]1C(=O)[O-])C(=O)OC(C)(C)C
Properties
Complexity:
437
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
321.158g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
321.373g/mol
Monoisotopic Mass:
321.158g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
76.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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