Home Carboxys 1-{1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl}-5-(difluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid

1-{1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl}-5-(difluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid

CAS No.:
2044903-03-7
Catalog Number:
AG01B27R
Molecular Formula:
C13H18F2N4O4
Molecular Weight:
332.3032
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Product Description
Catalog Number:
AG01B27R
Chemical Name:
1-{1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl}-5-(difluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CAS Number:
2044903-03-7
Molecular Formula:
C13H18F2N4O4
Molecular Weight:
332.3032
MDL Number:
MFCD30476094
IUPAC Name:
5-(difluoromethyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylic acid
InChI:
InChI=1S/C13H18F2N4O4/c1-13(2,3)23-12(22)18-5-4-7(6-18)19-9(10(14)15)8(11(20)21)16-17-19/h7,10H,4-6H2,1-3H3,(H,20,21)
InChI Key:
AIUCLDIYFSSSMS-UHFFFAOYSA-N
SMILES:
O=C(N1CCC(C1)n1nnc(c1C(F)F)C(=O)O)OC(C)(C)C
Properties
Complexity:
471  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
332.13g/mol
Formal Charge:
0
Heavy Atom Count:
23  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
332.308g/mol
Monoisotopic Mass:
332.13g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
97.6A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2  
Properties