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Home > Boronic Acids > 913388-69-9
913388-69-9 | 2-BORONO-5-[(4,4-DIMETHOXY-PIPERIDIN-1-YL)METHYL]-1H-INDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
CAS No: 913388-69-9 Catalog No: AG006NRY MDL No:
Product Description
Catalog Number:
AG006NRY
Chemical Name:
2-BORONO-5-[(4,4-DIMETHOXY-PIPERIDIN-1-YL)METHYL]-1H-INDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
CAS Number:
913388-69-9
Molecular Formula:
C21H31BN2O6
Molecular Weight:
418.2916
IUPAC Name:
[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
InChI:
InChI=1S/C21H31BN2O6/c1-20(2,3)30-19(25)24-17-7-6-15(12-16(17)13-18(24)22(26)27)14-23-10-8-21(28-4,29-5)9-11-23/h6-7,12-13,26-27H,8-11,14H2,1-5H3
InChI Key:
PFVDVTKMMZFCJR-UHFFFAOYSA-N
SMILES:
COC1(OC)CCN(CC1)Cc1ccc2c(c1)cc(n2C(=O)OC(C)(C)C)B(O)O
Properties
Complexity:
585
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
418.228g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
418.297g/mol
Monoisotopic Mass:
418.228g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
93.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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