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1002732-10-6 | 1,3-Pyrrolidinedicarboxylic acid, 4-(4-fluorophenyl)-, 1-(1,1-dimethylethyl) ester, (3S,4R)-
CAS No: 1002732-10-6 Catalog No: AG0001FA MDL No:MFCD16879059
Product Description
Catalog Number:
AG0001FA
Chemical Name:
1,3-Pyrrolidinedicarboxylic acid, 4-(4-fluorophenyl)-, 1-(1,1-dimethylethyl) ester, (3S,4R)-
CAS Number:
1002732-10-6
Molecular Formula:
C16H19FNO4-
Molecular Weight:
308.3248
MDL Number:
MFCD16879059
IUPAC Name:
(3S,4R)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
InChI:
InChI=1S/C16H20FNO4/c1-16(2,3)22-15(21)18-8-12(13(9-18)14(19)20)10-4-6-11(17)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13+/m0/s1
InChI Key:
VRCJPGMBINFMCH-QWHCGFSZSA-N
SMILES:
[O-]C(=O)[C@@H]1CN(C[C@H]1c1ccc(cc1)F)C(=O)OC(C)(C)C
Properties
Complexity:
426
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
309.138g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
309.337g/mol
Monoisotopic Mass:
309.138g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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