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1818847-23-2 | 1-Pyrrolidinecarboxylic acid, 3-bromo-4-fluoro-, 1,1-dimethylethyl ester, (3R,4S)-rel-
CAS No: 1818847-23-2 Catalog No: AG002369 MDL No:
Product Description
Catalog Number:
AG002369
Chemical Name:
1-Pyrrolidinecarboxylic acid, 3-bromo-4-fluoro-, 1,1-dimethylethyl ester, (3R,4S)-rel-
CAS Number:
1818847-23-2
Molecular Formula:
C9H15BrFNO2
Molecular Weight:
268.1233
IUPAC Name:
tert-butyl (3S,4R)-3-bromo-4-fluoropyrrolidine-1-carboxylate
InChI:
InChI=1S/C9H15BrFNO2/c1-9(2,3)14-8(13)12-4-6(10)7(11)5-12/h6-7H,4-5H2,1-3H3/t6-,7+/m0/s1
InChI Key:
GFICPINAPXXEHE-NKWVEPMBSA-N
SMILES:
Br[C@@H]1CN(C[C@@H]1F)C(=O)OC(C)(C)C
Properties
Complexity:
229
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
267.027g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
268.126g/mol
Monoisotopic Mass:
267.027g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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