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137088-51-8 | 1H-Indole-1,2-dicarboxylic acid, 2,3-dihydro-, 1-(1,1-dimethylethyl) ester
CAS No: 137088-51-8 Catalog No: AG0012TC MDL No:MFCD02682411
Product Description
Catalog Number:
AG0012TC
Chemical Name:
1H-Indole-1,2-dicarboxylic acid, 2,3-dihydro-, 1-(1,1-dimethylethyl) ester
CAS Number:
137088-51-8
Molecular Formula:
C14H16NO4-
Molecular Weight:
262.2811
MDL Number:
MFCD02682411
IUPAC Name:
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
InChI:
InChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17/h4-7,11H,8H2,1-3H3,(H,16,17)
InChI Key:
QONNUMLEACJFME-UHFFFAOYSA-N
SMILES:
[O-]C(=O)C1Cc2c(N1C(=O)OC(C)(C)C)cccc2
Properties
Complexity:
374
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
263.116g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
263.293g/mol
Monoisotopic Mass:
263.116g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| Cyclopropane-annelated azaoligoheterocycles by Ti-mediated intramolecular reductive cyclopropanation of cyclic amino Acid amides. | Chemistry (Weinheim an der Bergstrasse, Germany) 20040206 |
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