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1366781-55-6 | 1,3-Pyrrolidinedicarboxylic acid, 4-[4-(phenylmethoxy)phenyl]-, 1-(1,1-dimethylethyl) ester
CAS No: 1366781-55-6 Catalog No: AG00126Y MDL No:
Product Description
Catalog Number:
AG00126Y
Chemical Name:
1,3-Pyrrolidinedicarboxylic acid, 4-[4-(phenylmethoxy)phenyl]-, 1-(1,1-dimethylethyl) ester
CAS Number:
1366781-55-6
Molecular Formula:
C23H26NO5-
Molecular Weight:
396.4562
IUPAC Name:
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxylic acid
InChI:
InChI=1S/C23H27NO5/c1-23(2,3)29-22(27)24-13-19(20(14-24)21(25)26)17-9-11-18(12-10-17)28-15-16-7-5-4-6-8-16/h4-12,19-20H,13-15H2,1-3H3,(H,25,26)
InChI Key:
WVFJSAFCQAEXDG-UHFFFAOYSA-N
SMILES:
[O-]C(=O)C1CN(CC1c1ccc(cc1)OCc1ccccc1)C(=O)OC(C)(C)C
Properties
Complexity:
558
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
397.189g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
397.471g/mol
Monoisotopic Mass:
397.189g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
76.1A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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