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1217855-87-2 | 1,2-Pyrrolidinedicarboxylic acid, 2-[[4-(1,1-dimethylethyl)phenyl]methyl]-, 1-(1,1-dimethylethyl) ester, (2S)-
CAS No: 1217855-87-2 Catalog No: AG001608 MDL No:
Product Description
Catalog Number:
AG001608
Chemical Name:
1,2-Pyrrolidinedicarboxylic acid, 2-[[4-(1,1-dimethylethyl)phenyl]methyl]-, 1-(1,1-dimethylethyl) ester, (2S)-
CAS Number:
1217855-87-2
Molecular Formula:
C21H30NO4-
Molecular Weight:
360.4672
IUPAC Name:
(2S)-2-[(4-tert-butylphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
InChI:
InChI=1S/C21H31NO4/c1-19(2,3)16-10-8-15(9-11-16)14-21(17(23)24)12-7-13-22(21)18(25)26-20(4,5)6/h8-11H,7,12-14H2,1-6H3,(H,23,24)/t21-/m0/s1
InChI Key:
BOEGKJLPJARVIT-NRFANRHFSA-N
SMILES:
O=C(N1CCC[C@]1(Cc1ccc(cc1)C(C)(C)C)C(=O)[O-])OC(C)(C)C
Properties
Complexity:
523
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
361.225g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
361.482g/mol
Monoisotopic Mass:
361.225g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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