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885275-71-8 | 1H-1,4-Diazepine-1-aceticacid, 4-[(1,1-dimethylethoxy)carbonyl]hexahydro-a-4-pyridinyl-
CAS No: 885275-71-8 Catalog No: AG0047K4 MDL No:
Product Description
Catalog Number:
AG0047K4
Chemical Name:
1H-1,4-Diazepine-1-aceticacid, 4-[(1,1-dimethylethoxy)carbonyl]hexahydro-a-4-pyridinyl-
CAS Number:
885275-71-8
Molecular Formula:
C17H25N3O4
Molecular Weight:
335.3981
IUPAC Name:
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-pyridin-4-ylacetic acid
InChI:
InChI=1S/C17H25N3O4/c1-17(2,3)24-16(23)20-10-4-9-19(11-12-20)14(15(21)22)13-5-7-18-8-6-13/h5-8,14H,4,9-12H2,1-3H3,(H,21,22)
InChI Key:
KXQHHNRJYINOQB-UHFFFAOYSA-N
SMILES:
O=C(N1CCCN(CC1)C(c1ccncc1)C(=O)O)OC(C)(C)C
Properties
Complexity:
444
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
335.185g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
335.404g/mol
Monoisotopic Mass:
335.185g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
83A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.8
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