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1160260-94-5 | 1,3-Pyrrolidinedicarboxylic acid, 4-(3,4-dichlorophenyl)-, 1-(1,1-dimethylethyl) ester, (3R,4S)-rel-
CAS No: 1160260-94-5 Catalog No: AG000BFT MDL No:
Product Description
Catalog Number:
AG000BFT
Chemical Name:
1,3-Pyrrolidinedicarboxylic acid, 4-(3,4-dichlorophenyl)-, 1-(1,1-dimethylethyl) ester, (3R,4S)-rel-
CAS Number:
1160260-94-5
Molecular Formula:
C16H18Cl2NO4-
Molecular Weight:
359.2244
IUPAC Name:
(3R,4S)-4-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
InChI:
InChI=1S/C16H19Cl2NO4/c1-16(2,3)23-15(22)19-7-10(11(8-19)14(20)21)9-4-5-12(17)13(18)6-9/h4-6,10-11H,7-8H2,1-3H3,(H,20,21)/t10-,11+/m1/s1
InChI Key:
YAFUFMBNEFTUBN-MNOVXSKESA-N
SMILES:
[O-]C(=O)[C@H]1CN(C[C@@H]1c1ccc(c(c1)Cl)Cl)C(=O)OC(C)(C)C
Properties
Complexity:
466
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
359.069g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
360.231g/mol
Monoisotopic Mass:
359.069g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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