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Home > Other Heterocycles > 125736-28-9
125736-28-9 | 9-Azabicyclo[4.2.1]non-2-ene-2-carboxamide, N-methoxy-, (1R)-, (2E)-2-butenedioate (1:1) (9CI)
CAS No: 125736-28-9 Catalog No: AG000OKP MDL No:
Product Description
Catalog Number:
AG000OKP
Chemical Name:
9-Azabicyclo[4.2.1]non-2-ene-2-carboxamide, N-methoxy-, (1R)-, (2E)-2-butenedioate (1:1) (9CI)
CAS Number:
125736-28-9
Molecular Formula:
C14H20N2O6
Molecular Weight:
312.3184
IUPAC Name:
but-2-enedioic acid;(1R)-N-methoxy-9-azabicyclo[4.2.1]non-2-ene-2-carboxamide
InChI:
InChI=1S/C10H16N2O2.C4H4O4/c1-14-12-10(13)8-4-2-3-7-5-6-9(8)11-7;5-3(6)1-2-4(7)8/h4,7,9,11H,2-3,5-6H2,1H3,(H,12,13);1-2H,(H,5,6)(H,7,8)/t7?,9-;/m1./s1
InChI Key:
YRWLFBJPKBRGJJ-LJGVWRNTSA-N
SMILES:
OC(=O)/C=C/C(=O)O.CONC(=O)C1=CCCC2N[C@@H]1CC2
Properties
Complexity:
382
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
312.132g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
312.322g/mol
Monoisotopic Mass:
312.132g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
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