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115962-35-1 | 2,3(1H)-Isoquinolinedicarboxylic acid, 3,4-dihydro-, 2-(1,1-dimethylethyl) ester, (3R)-
CAS No: 115962-35-1 Catalog No: AG000H7S MDL No:MFCD00143818
Product Description
Catalog Number:
AG000H7S
Chemical Name:
2,3(1H)-Isoquinolinedicarboxylic acid, 3,4-dihydro-, 2-(1,1-dimethylethyl) ester, (3R)-
CAS Number:
115962-35-1
Molecular Formula:
C15H18NO4-
Molecular Weight:
276.3077
MDL Number:
MFCD00143818
IUPAC Name:
(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
InChI:
InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-11-7-5-4-6-10(11)8-12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)/t12-/m1/s1
InChI Key:
HFPVZPNLMJDJFB-GFCCVEGCSA-N
SMILES:
O=C(N1Cc2ccccc2C[C@@H]1C(=O)[O-])OC(C)(C)C
Properties
Complexity:
388
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
277.131g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
277.32g/mol
Monoisotopic Mass:
277.131g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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