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1260594-17-9 | 1H-Pyrrolo[3,4-c]pyridine-2,5,7a(3H)-tricarboxylic acid, tetrahydro-, 2-(1,1-dimethylethyl) 5-(phenylmethyl) ester, (3aR,7aS)-
CAS No: 1260594-17-9 Catalog No: AG000QVU MDL No:
Product Description
Catalog Number:
AG000QVU
Chemical Name:
1H-Pyrrolo[3,4-c]pyridine-2,5,7a(3H)-tricarboxylic acid, tetrahydro-, 2-(1,1-dimethylethyl) 5-(phenylmethyl) ester, (3aR,7aS)-
CAS Number:
1260594-17-9
Molecular Formula:
C21H27N2O6-
Molecular Weight:
403.4489
IUPAC Name:
(3aR,7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-7a-carboxylic acid
InChI:
InChI=1S/C21H28N2O6/c1-20(2,3)29-19(27)23-12-16-11-22(10-9-21(16,14-23)17(24)25)18(26)28-13-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,24,25)/t16-,21-/m1/s1
InChI Key:
DSOPMVAOZWNVRM-IIBYNOLFSA-N
SMILES:
O=C(N1CC[C@@]2([C@H](C1)CN(C2)C(=O)OC(C)(C)C)C(=O)[O-])OCc1ccccc1
Properties
Complexity:
640
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
404.195g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
404.463g/mol
Monoisotopic Mass:
404.195g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
96.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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