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4515-23-5 | (S);-Benzyl (2,5-dioxotetrahydrofuran-3-yl);carbamate
CAS No: 4515-23-5 Catalog No: AG003OQ2 MDL No:MFCD00136820
Product Description
Catalog Number:
AG003OQ2
Chemical Name:
(S);-Benzyl (2,5-dioxotetrahydrofuran-3-yl);carbamate
CAS Number:
4515-23-5
Molecular Formula:
C12H11NO5
Molecular Weight:
249.2194
MDL Number:
MFCD00136820
IUPAC Name:
benzyl N-[(3S)-2,5-dioxooxolan-3-yl]carbamate
InChI:
InChI=1S/C12H11NO5/c14-10-6-9(11(15)18-10)13-12(16)17-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)/t9-/m0/s1
InChI Key:
OZPYEGOBGWQOSZ-VIFPVBQESA-N
SMILES:
O=C(N[C@H]1CC(=O)OC1=O)OCc1ccccc1
EC Number:
224-838-3
UNII:
T519K4TV9T
Properties
Complexity:
348
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
249.064g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
249.222g/mol
Monoisotopic Mass:
249.064g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
81.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
Literature
| Title | Journal |
|---|---|
| N-carboxy-L-aspartic anhydride benzyl ester. | Acta crystallographica. Section C, Crystal structure communications 20030301 |
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