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

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

CAS No.:
1955554-96-7
Catalog Number:
AG01B2RG
Molecular Formula:
C14H22N4O4
Molecular Weight:
310.3489
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Product Description
Catalog Number:
AG01B2RG
Chemical Name:
1-{1-[(tert-butoxy)carbonyl]azepan-4-yl}-1H-1,2,3-triazole-4-carboxylic acid
CAS Number:
1955554-96-7
Molecular Formula:
C14H22N4O4
Molecular Weight:
310.3489
MDL Number:
MFCD29991712
IUPAC Name:
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]triazole-4-carboxylic acid
InChI:
InChI=1S/C14H22N4O4/c1-14(2,3)22-13(21)17-7-4-5-10(6-8-17)18-9-11(12(19)20)15-16-18/h9-10H,4-8H2,1-3H3,(H,19,20)
InChI Key:
ZEGMJZKGUPCLQP-UHFFFAOYSA-N
SMILES:
O=C(N1CCCC(CC1)n1nnc(c1)C(=O)O)OC(C)(C)C
Properties
Complexity:
424  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.164g/mol
Formal Charge:
0
Heavy Atom Count:
22  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
310.354g/mol
Monoisotopic Mass:
310.164g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
97.6A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2  
Properties