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81039-79-4 | 3-QUINUCLIDINYL 4-AZIDOBENZILATE
CAS No: 81039-79-4 Catalog No: AG0056G7 MDL No:
Product Description
Catalog Number:
AG0056G7
Chemical Name:
3-QUINUCLIDINYL 4-AZIDOBENZILATE
CAS Number:
81039-79-4
Molecular Formula:
C21H22N4O3
Molecular Weight:
378.4244
IUPAC Name:
1-azabicyclo[2.2.2]octan-3-yl 2-(4-azidophenyl)-2-hydroxy-2-phenylacetate
InChI:
InChI=1S/C21H22N4O3/c22-24-23-18-8-6-17(7-9-18)21(27,16-4-2-1-3-5-16)20(26)28-19-14-25-12-10-15(19)11-13-25/h1-9,15,19,27H,10-14H2
InChI Key:
CVSURLUCVFEDOO-UHFFFAOYSA-N
SMILES:
[N-]=[N+]=Nc1ccc(cc1)C(c1ccccc1)(C(=O)OC1CN2CCC1CC2)O
Properties
Complexity:
601
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
378.169g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
378.432g/mol
Monoisotopic Mass:
378.169g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
64.1A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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