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1332574-95-4 | 1H-1,4-Diazepine-1,3-dicarboxylic acid, hexahydro-, 3-methyl 1-(phenylmethyl) ester
CAS No: 1332574-95-4 Catalog No: AG0014GN MDL No:
Product Description
Catalog Number:
AG0014GN
Chemical Name:
1H-1,4-Diazepine-1,3-dicarboxylic acid, hexahydro-, 3-methyl 1-(phenylmethyl) ester
CAS Number:
1332574-95-4
Molecular Formula:
C15H20N2O4
Molecular Weight:
292.3303
IUPAC Name:
1-O-benzyl 3-O-methyl 1,4-diazepane-1,3-dicarboxylate
InChI:
InChI=1S/C15H20N2O4/c1-20-14(18)13-10-17(9-5-8-16-13)15(19)21-11-12-6-3-2-4-7-12/h2-4,6-7,13,16H,5,8-11H2,1H3
InChI Key:
USFPGABPLWBNGV-UHFFFAOYSA-N
SMILES:
COC(=O)C1NCCCN(C1)C(=O)OCc1ccccc1
Properties
Complexity:
356
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
292.142g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
292.335g/mol
Monoisotopic Mass:
292.142g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
67.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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