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1217720-94-9 | 1,2-Pyrrolidinedicarboxylic acid, 2-[[4-(trifluoromethyl)phenyl]methyl]-, 1-(1,1-dimethylethyl) ester, (2S)-
CAS No: 1217720-94-9 Catalog No: AG0015WV MDL No:MFCD06796804
Product Description
Catalog Number:
AG0015WV
Chemical Name:
1,2-Pyrrolidinedicarboxylic acid, 2-[[4-(trifluoromethyl)phenyl]methyl]-, 1-(1,1-dimethylethyl) ester, (2S)-
CAS Number:
1217720-94-9
Molecular Formula:
C18H21F3NO4-
Molecular Weight:
372.3588
MDL Number:
MFCD06796804
IUPAC Name:
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
InChI:
InChI=1S/C18H22F3NO4/c1-16(2,3)26-15(25)22-10-4-9-17(22,14(23)24)11-12-5-7-13(8-6-12)18(19,20)21/h5-8H,4,9-11H2,1-3H3,(H,23,24)/t17-/m0/s1
InChI Key:
NZVYODUEBIJKKN-KRWDZBQOSA-N
SMILES:
O=C(N1CCC[C@]1(Cc1ccc(cc1)C(F)(F)F)C(=O)[O-])OC(C)(C)C
Properties
Complexity:
536
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
373.15g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
373.372g/mol
Monoisotopic Mass:
373.15g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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