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1255934-30-5 | 1,3-Pyrrolidinedicarboxylic acid, 4-[3-(1,1-dimethylethyl)phenyl]-, 1-(1,1-dimethylethyl) ester, (3R,4S)-rel-
CAS No: 1255934-30-5 Catalog No: AG000NX4 MDL No:
Product Description
Catalog Number:
AG000NX4
Chemical Name:
1,3-Pyrrolidinedicarboxylic acid, 4-[3-(1,1-dimethylethyl)phenyl]-, 1-(1,1-dimethylethyl) ester, (3R,4S)-rel-
CAS Number:
1255934-30-5
Molecular Formula:
C20H28NO4-
Molecular Weight:
346.4406
IUPAC Name:
(3R,4S)-4-(3-tert-butylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
InChI:
InChI=1S/C20H29NO4/c1-19(2,3)14-9-7-8-13(10-14)15-11-21(12-16(15)17(22)23)18(24)25-20(4,5)6/h7-10,15-16H,11-12H2,1-6H3,(H,22,23)/t15-,16+/m1/s1
InChI Key:
FEBBEVXXWRUDQS-CVEARBPZSA-N
SMILES:
[O-]C(=O)[C@H]1CN(C[C@@H]1c1cccc(c1)C(C)(C)C)C(=O)OC(C)(C)C
Properties
Complexity:
503
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
347.21g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
347.455g/mol
Monoisotopic Mass:
347.21g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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