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125826-61-1 | 9-Azabicyclo[4.2.1]non-2-ene-2-carboxylic acid, 9-methyl-, methyl ester, (1R)-, (2E)-2-butenedioate (1:1) (9CI)
CAS No: 125826-61-1 Catalog No: AG000OT9 MDL No:
Product Description
Catalog Number:
AG000OT9
Chemical Name:
9-Azabicyclo[4.2.1]non-2-ene-2-carboxylic acid, 9-methyl-, methyl ester, (1R)-, (2E)-2-butenedioate (1:1) (9CI)
CAS Number:
125826-61-1
Molecular Formula:
C15H21NO6
Molecular Weight:
311.3303
IUPAC Name:
but-2-enedioic acid;methyl (1R)-9-methyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate
InChI:
InChI=1S/C11H17NO2.C4H4O4/c1-12-8-4-3-5-9(11(13)14-2)10(12)7-6-8;5-3(6)1-2-4(7)8/h5,8,10H,3-4,6-7H2,1-2H3;1-2H,(H,5,6)(H,7,8)/t8?,10-;/m1./s1
InChI Key:
UTVFCNAKHOMUJX-JDXSOMNQSA-N
SMILES:
OC(=O)/C=C/C(=O)O.COC(=O)C1=CCCC2N([C@@H]1CC2)C
Properties
Complexity:
391
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
311.137g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
311.334g/mol
Monoisotopic Mass:
311.137g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
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