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1201657-89-7 | 1-Pyrrolidinecarboxylic acid, 3-(4-bromo-1H-pyrazol-1-yl)-, 1,1-dimethylethyl ester
CAS No: 1201657-89-7 Catalog No: AG000QG6 MDL No:
Product Description
Catalog Number:
AG000QG6
Chemical Name:
1-Pyrrolidinecarboxylic acid, 3-(4-bromo-1H-pyrazol-1-yl)-, 1,1-dimethylethyl ester
CAS Number:
1201657-89-7
Molecular Formula:
C12H18BrN3O2
Molecular Weight:
316.1942
IUPAC Name:
tert-butyl 3-(4-bromopyrazol-1-yl)pyrrolidine-1-carboxylate
InChI:
InChI=1S/C12H18BrN3O2/c1-12(2,3)18-11(17)15-5-4-10(8-15)16-7-9(13)6-14-16/h6-7,10H,4-5,8H2,1-3H3
InChI Key:
JCPSQLNKHVGZJG-UHFFFAOYSA-N
SMILES:
Brc1cnn(c1)C1CCN(C1)C(=O)OC(C)(C)C
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.058g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
316.199g/mol
Monoisotopic Mass:
315.058g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
47.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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