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130309-33-0 | 2,3(1H)-Isoquinolinedicarboxylic acid, 3,4-dihydro-, 2-(9H-fluoren-9-ylmethyl) ester, (3R)-
CAS No: 130309-33-0 Catalog No: AG000U9A MDL No:MFCD00144345
Product Description
Catalog Number:
AG000U9A
Chemical Name:
2,3(1H)-Isoquinolinedicarboxylic acid, 3,4-dihydro-, 2-(9H-fluoren-9-ylmethyl) ester, (3R)-
CAS Number:
130309-33-0
Molecular Formula:
C25H20NO4-
Molecular Weight:
398.4306
MDL Number:
MFCD00144345
IUPAC Name:
(3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
InChI:
InChI=1S/C25H21NO4/c27-24(28)23-13-16-7-1-2-8-17(16)14-26(23)25(29)30-15-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h1-12,22-23H,13-15H2,(H,27,28)/t23-/m1/s1
InChI Key:
LIRBCUNCXDZOOU-HSZRJFAPSA-N
SMILES:
[O-]C(=O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2c2c1cccc2
Properties
Complexity:
629
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
399.147g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
399.446g/mol
Monoisotopic Mass:
399.147g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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