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1255934-04-3 | 1,3-Pyrrolidinedicarboxylic acid, 4-[3-(1-methylethyl)phenyl]-, 1-(1,1-dimethylethyl) ester, (3R,4S)-rel-
CAS No: 1255934-04-3 Catalog No: AG000NX5 MDL No:
Product Description
Catalog Number:
AG000NX5
Chemical Name:
1,3-Pyrrolidinedicarboxylic acid, 4-[3-(1-methylethyl)phenyl]-, 1-(1,1-dimethylethyl) ester, (3R,4S)-rel-
CAS Number:
1255934-04-3
Molecular Formula:
C19H26NO4-
Molecular Weight:
332.4140
IUPAC Name:
(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
InChI:
InChI=1S/C19H27NO4/c1-12(2)13-7-6-8-14(9-13)15-10-20(11-16(15)17(21)22)18(23)24-19(3,4)5/h6-9,12,15-16H,10-11H2,1-5H3,(H,21,22)/t15-,16+/m1/s1
InChI Key:
XGDTVWJDXPTNIA-CVEARBPZSA-N
SMILES:
[O-]C(=O)[C@H]1CN(C[C@@H]1c1cccc(c1)C(C)C)C(=O)OC(C)(C)C
Properties
Complexity:
469
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
333.194g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
333.428g/mol
Monoisotopic Mass:
333.194g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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