CAS 37763-23-8

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (2R)-2-amino-2-(4-hydroxyphenyl)acetate

2.1.2 InChI

InChI=1S/C9H11NO3/c1-13-9(12)8(10)6-2-4-7(11)5-3-6/h2-5,8,11H,10H2,1H3/t8-/m1/s1

2.1.3 InChI Key

SZBDOFWNZVHVGR-MRVPVSSYSA-N

2.1.4 Canonical SMILES

COC(=O)C(C1=CC=C(C=C1)O)N

2.1.5 Isomeric SMILES

COC(=O)[C@@H](C1=CC=C(C=C1)O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 37763-23-8

2. Methyl D-(-)-4-hydroxy-phenylglycinate

3. Methyl (2r)-2-amino-2-(4-hydroxyphenyl)acetate

4. Methyl D-(-)-4-hydroxyphenylglycinate

5. Schembl1143624

6. 37763-23-8 (free Base)

7. Mfcd07778088

8. Zinc21992735

9. Akos015920010

10. Cs-w021142

11. As-13487

12. (r)-methyl2-amino-2-(4-hydroxyphenyl)acetate

13. Methyl (r)-2-amino-2-(4-hydroxyphenyl)acetate

14. 763m238

15. Benzeneacetic Acid, A-amino-4-hydroxy-, Methyl Ester, (ar)-

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₁NO₃
Molecular Weight	181.19 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	181.07389321 g/mol
Monoisotopic Mass	181.07389321 g/mol
Topological Polar Surface Area	72.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	176
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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