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1196147-27-9 | 6H-Pyrrolo[2,3-c]pyridine-6-carboxylic acid, octahydro-, 1,1-dimethylethyl ester
CAS No: 1196147-27-9 Catalog No: AG000PAN MDL No:MFCD13189555
Product Description
Catalog Number:
AG000PAN
Chemical Name:
6H-Pyrrolo[2,3-c]pyridine-6-carboxylic acid, octahydro-, 1,1-dimethylethyl ester
CAS Number:
1196147-27-9
Molecular Formula:
C12H22N2O2
Molecular Weight:
226.3153
MDL Number:
MFCD13189555
IUPAC Name:
tert-butyl 1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxylate
InChI:
InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-5-9-4-6-13-10(9)8-14/h9-10,13H,4-8H2,1-3H3
InChI Key:
WWVFPVXAOTXXOG-UHFFFAOYSA-N
SMILES:
O=C(N1CCC2C(C1)NCC2)OC(C)(C)C
Properties
Complexity:
273
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.168g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
226.32g/mol
Monoisotopic Mass:
226.168g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
41.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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