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Home > Other Heterocycles > 99929-67-6
99929-67-6 | (1R*,2S*,5R*)-(7-OXO-6-OXA-BICYCLO[3.2.1]OCT-2-YL)-CARBAMIC ACID BENZYL ESTER
CAS No: 99929-67-6 Catalog No: AG003VOU MDL No:
Product Description
Catalog Number:
AG003VOU
Chemical Name:
(1R*,2S*,5R*)-(7-OXO-6-OXA-BICYCLO[3.2.1]OCT-2-YL)-CARBAMIC ACID BENZYL ESTER
CAS Number:
99929-67-6
Molecular Formula:
C15H17NO4
Molecular Weight:
275.2998
IUPAC Name:
benzyl N-[(1R,2S,5R)-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl]carbamate
InChI:
InChI=1S/C15H17NO4/c17-14-12-8-11(20-14)6-7-13(12)16-15(18)19-9-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2,(H,16,18)/t11-,12-,13+/m1/s1
InChI Key:
VYSAFMRDQCECQE-UPJWGTAASA-N
SMILES:
O=C(N[C@H]1CC[C@@H]2C[C@H]1C(=O)O2)OCc1ccccc1
Properties
Complexity:
378
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
275.116g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
275.304g/mol
Monoisotopic Mass:
275.116g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
64.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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