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1161787-87-6 | 1,3-Pyrrolidinedicarboxylic acid, 4-(3-cyanophenyl)-, 1-(1,1-dimethylethyl) ester, (3R,4S)-rel-
CAS No: 1161787-87-6 Catalog No: AG000BU7 MDL No:MFCD06659296
Product Description
Catalog Number:
AG000BU7
Chemical Name:
1,3-Pyrrolidinedicarboxylic acid, 4-(3-cyanophenyl)-, 1-(1,1-dimethylethyl) ester, (3R,4S)-rel-
CAS Number:
1161787-87-6
Molecular Formula:
C17H19N2O4-
Molecular Weight:
315.3438
MDL Number:
MFCD06659296
IUPAC Name:
(3R,4S)-4-(3-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
InChI:
InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-9-13(14(10-19)15(20)21)12-6-4-5-11(7-12)8-18/h4-7,13-14H,9-10H2,1-3H3,(H,20,21)/t13-,14+/m1/s1
InChI Key:
ZHFKFVXDOBTIEP-KGLIPLIRSA-N
SMILES:
N#Cc1cccc(c1)[C@H]1CN(C[C@@H]1C(=O)[O-])C(=O)OC(C)(C)C
Properties
Complexity:
516
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
316.142g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
316.357g/mol
Monoisotopic Mass:
316.142g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
90.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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