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1008518-35-1 | 2(1H)-Isoquinolinecarboxylic acid, 6-acetyl-3,4-dihydro-, 1,1-dimethylethyl ester
CAS No: 1008518-35-1 Catalog No: AG00030A MDL No:MFCD12408122
Product Description
Catalog Number:
AG00030A
Chemical Name:
2(1H)-Isoquinolinecarboxylic acid, 6-acetyl-3,4-dihydro-, 1,1-dimethylethyl ester
CAS Number:
1008518-35-1
Molecular Formula:
C16H21NO3
Molecular Weight:
275.3428
MDL Number:
MFCD12408122
IUPAC Name:
tert-butyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
InChI:
InChI=1S/C16H21NO3/c1-11(18)12-5-6-14-10-17(8-7-13(14)9-12)15(19)20-16(2,3)4/h5-6,9H,7-8,10H2,1-4H3
InChI Key:
PIPWCIVAFZNMML-UHFFFAOYSA-N
SMILES:
O=C(N1CCc2c(C1)ccc(c2)C(=O)C)OC(C)(C)C
Properties
Complexity:
386
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
275.152g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
275.348g/mol
Monoisotopic Mass:
275.152g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
46.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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