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1381946-82-2 | 1H-1,4-Diazepine-1,2,4(5H)-tricarboxylic acid, tetrahydro-, 1,4-bis(1,1-dimethylethyl) 2-methyl ester
CAS No: 1381946-82-2 Catalog No: AG001878 MDL No:
Product Description
Catalog Number:
AG001878
Chemical Name:
1H-1,4-Diazepine-1,2,4(5H)-tricarboxylic acid, tetrahydro-, 1,4-bis(1,1-dimethylethyl) 2-methyl ester
CAS Number:
1381946-82-2
Molecular Formula:
C17H30N2O6
Molecular Weight:
358.4299
IUPAC Name:
1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
InChI:
InChI=1S/C17H30N2O6/c1-16(2,3)24-14(21)18-9-8-10-19(12(11-18)13(20)23-7)15(22)25-17(4,5)6/h12H,8-11H2,1-7H3
InChI Key:
MSEZMIUXSKNYKZ-UHFFFAOYSA-N
SMILES:
COC(=O)C1CN(CCCN1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
Properties
Complexity:
506
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
358.21g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
358.435g/mol
Monoisotopic Mass:
358.21g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
85.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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