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1253789-34-2 | 1H-1,4-Diazepine-1,2-dicarboxylic acid, hexahydro-, 1-(1,1-dimethylethyl) 2-methyl ester
CAS No: 1253789-34-2 Catalog No: AG000NJW MDL No:
Product Description
Catalog Number:
AG000NJW
Chemical Name:
1H-1,4-Diazepine-1,2-dicarboxylic acid, hexahydro-, 1-(1,1-dimethylethyl) 2-methyl ester
CAS Number:
1253789-34-2
Molecular Formula:
C12H22N2O4
Molecular Weight:
258.3141
IUPAC Name:
1-O-tert-butyl 2-O-methyl 1,4-diazepane-1,2-dicarboxylate;hydrochloride
InChI:
InChI=1S/C12H22N2O4.ClH/c1-12(2,3)18-11(16)14-7-5-6-13-8-9(14)10(15)17-4;/h9,13H,5-8H2,1-4H3;1H
InChI Key:
DLVMNRDBDUFPDW-UHFFFAOYSA-N
SMILES:
COC(=O)C1CNCCCN1C(=O)OC(C)(C)C
Properties
Complexity:
312
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.135g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
294.776g/mol
Monoisotopic Mass:
294.135g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
67.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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