Home Carboxys 5-(difluoromethyl)-1-(1-{[(9H-fluoren-9-yl)methoxy]carbonyl}pyrrolidin-3-yl)-1H-1,2,3-triazole-4-carboxylic acid

5-(difluoromethyl)-1-(1-{[(9H-fluoren-9-yl)methoxy]carbonyl}pyrrolidin-3-yl)-1H-1,2,3-triazole-4-carboxylic acid

CAS No.:
2138367-00-5
Catalog Number:
AG01EKOI
Molecular Formula:
C23H20F2N4O4
Molecular Weight:
454.4261
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Product Description
Catalog Number:
AG01EKOI
Chemical Name:
5-(difluoromethyl)-1-(1-{[(9H-fluoren-9-yl)methoxy]carbonyl}pyrrolidin-3-yl)-1H-1,2,3-triazole-4-carboxylic acid
CAS Number:
2138367-00-5
Molecular Formula:
C23H20F2N4O4
Molecular Weight:
454.4261
MDL Number:
MFCD31558857
IUPAC Name:
5-(difluoromethyl)-1-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-3-yl]triazole-4-carboxylic acid
InChI:
InChI=1S/C23H20F2N4O4/c24-21(25)20-19(22(30)31)26-27-29(20)13-9-10-28(11-13)23(32)33-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18,21H,9-12H2,(H,30,31)
InChI Key:
AWWYVWPQZZHWSF-UHFFFAOYSA-N
SMILES:
O=C(N1CCC(C1)n1nnc(c1C(F)F)C(=O)O)OCC1c2ccccc2c2c1cccc2
Properties
Complexity:
721  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
454.145g/mol
Formal Charge:
0
Heavy Atom Count:
33  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
454.434g/mol
Monoisotopic Mass:
454.145g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
97.6A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3  
Properties