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1161787-89-8 | 1,3-Pyrrolidinedicarboxylic acid, 4-[3-(2-methoxyethyl)phenyl]-, 1-(1,1-dimethylethyl) ester, (3R,4S)-rel-
CAS No: 1161787-89-8 Catalog No: AG000BU6 MDL No:
Product Description
Catalog Number:
AG000BU6
Chemical Name:
1,3-Pyrrolidinedicarboxylic acid, 4-[3-(2-methoxyethyl)phenyl]-, 1-(1,1-dimethylethyl) ester, (3R,4S)-rel-
CAS Number:
1161787-89-8
Molecular Formula:
C19H26NO5-
Molecular Weight:
348.4134
IUPAC Name:
(3R,4S)-4-[3-(2-methoxyethyl)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
InChI:
InChI=1S/C19H27NO5/c1-19(2,3)25-18(23)20-11-15(16(12-20)17(21)22)14-7-5-6-13(10-14)8-9-24-4/h5-7,10,15-16H,8-9,11-12H2,1-4H3,(H,21,22)/t15-,16+/m1/s1
InChI Key:
OTBNPQUMAIGVIW-CVEARBPZSA-N
SMILES:
COCCc1cccc(c1)[C@H]1CN(C[C@@H]1C(=O)[O-])C(=O)OC(C)(C)C
Properties
Complexity:
473
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
349.189g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
349.427g/mol
Monoisotopic Mass:
349.189g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
76.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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