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ethyl (3R)-3-amino-3-(2H-1,3-benzodioxol-5-yl)propanoate

ethyl (3R)-3-amino-3-(2H-1,3-benzodioxol-5-yl)propanoate - CAS 149520-08-1

Catalog:	BB010418
Product Name:	ethyl (3R)-3-amino-3-(2H-1,3-benzodioxol-5-yl)propanoate
CAS:	149520-08-1
Synonyms:	(3R)-3-amino-3-(1,3-benzodioxol-5-yl)propanoic acid ethyl ester; ethyl (3R)-3-amino-3-(1,3-benzodioxol-5-yl)propanoate

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Computed Properties

IUPAC Name:	ethyl (3R)-3-amino-3-(1,3-benzodioxol-5-yl)propanoate
Description:	ethyl (3R)-3-amino-3-(2H-1,3-benzodioxol-5-yl)propanoate (CAS# 149520-08-1 ) is a useful research chemical.
Molecular Weight:	237.255
Molecular Formula:	C12H15NO4
Canonical SMILES:	CCOC(=O)CC(C1=CC2=C(C=C1)OCO2)N
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-/m1/s1
InChI Key:	CUMDNQXYGSSDHW-SECBINFHSA-N
LogP:	2.06860

Publication Number	Title	Priority Date
AU-2011328904-A1	Agonists that enhance binding of integrin-expressing cells to integrin receptors	20101116
AU-2017201804-A1	Agonists that enhance binding of integrin-expressing cells to integrin receptors	20101116
AU-2017201804-B2	Agonists that enhance binding of integrin-expressing cells to integrin receptors	20101116
AU-2018236756-A1	Agonists that enhance binding of integrin-expressing cells to integrin receptors	20101116
AU-2018236756-B2	Agonists that enhance binding of integrin-expressing cells to integrin receptors	20101116

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Complexity:	271
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	237.10010796
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	237.10010796
Rotatable Bond Count:	5
Topological Polar Surface Area:	70.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8