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149520-09-2 | 1,3-Benzodioxole-5-propanoic acid, β-amino-, ethyl ester, (βS)-
CAS No: 149520-09-2 Catalog No: AG001LS0 MDL No:
Product Description
Catalog Number:
AG001LS0
Chemical Name:
1,3-Benzodioxole-5-propanoic acid, β-amino-, ethyl ester, (βS)-
CAS Number:
149520-09-2
Molecular Formula:
C12H15NO4
Molecular Weight:
237.2518
IUPAC Name:
ethyl (3S)-3-amino-3-(1,3-benzodioxol-5-yl)propanoate
InChI:
InChI=1S/C12H15NO4/c1-2-15-12(14)6-9(13)8-3-4-10-11(5-8)17-7-16-10/h3-5,9H,2,6-7,13H2,1H3/t9-/m0/s1
InChI Key:
CUMDNQXYGSSDHW-VIFPVBQESA-N
SMILES:
CCOC(=O)C[C@@H](c1ccc2c(c1)OCO2)N
Properties
Complexity:
271
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
237.1g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
237.255g/mol
Monoisotopic Mass:
237.1g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
70.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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