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125826-59-7 | 9-Azabicyclo[4.2.1]non-2-ene-9-carboxylic acid, 2-formyl-, 1,1-dimethylethyl ester, (1R)- (9CI)
CAS No: 125826-59-7 Catalog No: AG000OTB MDL No:
Product Description
Catalog Number:
AG000OTB
Chemical Name:
9-Azabicyclo[4.2.1]non-2-ene-9-carboxylic acid, 2-formyl-, 1,1-dimethylethyl ester, (1R)- (9CI)
CAS Number:
125826-59-7
Molecular Formula:
C14H21NO3
Molecular Weight:
251.3214
IUPAC Name:
tert-butyl (1R)-2-formyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
InChI:
InChI=1S/C14H21NO3/c1-14(2,3)18-13(17)15-11-6-4-5-10(9-16)12(15)8-7-11/h5,9,11-12H,4,6-8H2,1-3H3/t11?,12-/m1/s1
InChI Key:
IZYBVTLXPFTRKT-PIJUOVFKSA-N
SMILES:
O=CC1=CCCC2N([C@@H]1CC2)C(=O)OC(C)(C)C
Properties
Complexity:
381
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
251.152g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
251.326g/mol
Monoisotopic Mass:
251.152g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
46.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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