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1000313-01-8 | 1,2-Pyrrolidinedicarboxylic acid, 4,4-difluoro-, 1-(1,1-dimethylethyl) ester
CAS No: 1000313-01-8 Catalog No: AG0000BJ MDL No:MFCD22121409
Product Description
Catalog Number:
AG0000BJ
Chemical Name:
1,2-Pyrrolidinedicarboxylic acid, 4,4-difluoro-, 1-(1,1-dimethylethyl) ester
CAS Number:
1000313-01-8
Molecular Formula:
C10H14F2NO4-
Molecular Weight:
250.2193
MDL Number:
MFCD22121409
IUPAC Name:
4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
InChI:
InChI=1S/C10H15F2NO4/c1-9(2,3)17-8(16)13-5-10(11,12)4-6(13)7(14)15/h6H,4-5H2,1-3H3,(H,14,15)
InChI Key:
WTMZYKCXBXPVPT-UHFFFAOYSA-N
SMILES:
O=C(N1CC(CC1C(=O)[O-])(F)F)OC(C)(C)C
Properties
Complexity:
338
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.097g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
251.23g/mol
Monoisotopic Mass:
251.097g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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