CAS 1426129-50-1

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Also known as: 1426129-50-1, N-[(1r)-2-[1,1'-biphenyl]-4-yl-1-(hydroxymethyl)ethyl]carbamic acid 1,1-dimethylethyl ester, Tert-butyl n-[(2r)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate, (r)-tert-butyl(1-([1,1-biphenyl]-4-yl)-3-hydroxypropan-2-yl)carbamate, (r)-tert-butyl 1-(biphenyl-4-yl)-3-hydroxypropan-2-ylcarbamate, Ambz0391

Molecular Formula

C₂₀H₂₅NO₃

Molecular Weight

327.4 g/mol

InChI Key

TYQICOFAZDVKMK-GOSISDBHSA-N

1 2D Structure

CAS 1426129-50-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate

2.1.2 InChI

InChI=1S/C20H25NO3/c1-20(2,3)24-19(23)21-18(14-22)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12,18,22H,13-14H2,1-3H3,(H,21,23)/t18-/m1/s1

2.1.3 InChI Key

TYQICOFAZDVKMK-GOSISDBHSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)C2=CC=CC=C2)CO

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N[C@H](CC1=CC=C(C=C1)C2=CC=CC=C2)CO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1426129-50-1

2. N-[(1r)-2-[1,1'-biphenyl]-4-yl-1-(hydroxymethyl)ethyl]carbamic Acid 1,1-dimethylethyl Ester

3. Tert-butyl N-[(2r)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate

4. (r)-tert-butyl(1-([1,1-biphenyl]-4-yl)-3-hydroxypropan-2-yl)carbamate

5. (r)-tert-butyl 1-(biphenyl-4-yl)-3-hydroxypropan-2-ylcarbamate

6. Ambz0391

7. Schembl15521493

8. Bhc12950

9. Mfcd28359221

10. Sc5054

11. Zinc98091052

12. Akos027307888

13. Am85577

14. Ac-28983

15. Ds-11243

16. Cs-0009327

17. A856770

18. (r)-2-(t-butoxycarbonylamino)-3-(biphenyl-4-yl)-propan-1-ol

19. (r)-t-butyl 1-(biphenyl-4-yl)-3-hydroxypropan-2-ylcarbamate

20. (r)-tert-butyl (1-([1,1-biphenyl]-4-yl)-3-hydroxypropan-2-yl)carbamate

21. (r)-tert-butyl(1-([1,1'-biphenyl]-4-yl)-3-hydroxypropan-2-yl)carbamate

22. (r)-tert-butyl-(1-([1,1-biphenyl]-4-yl)-3-hydroxypropan-2-yl)carbamate

23. [(r)-2-(4-biphenylyl)-1-(hydroxymethyl)ethyl]carbamic Acid Tert-butyl Ester

24. (r)-tert-butyl (1-([1,1'-biphenyl]-4-yl)-3-hydroxypropan-2-yl)carbamate; (r)-tert-butyl(1-([1,1-biphenyl]-4-yl)-3-hydroxypropan-2-yl)carbamate

25. N-[(1r)-2-[1,1'-biphenyl]-4-yl-1-(hydroxymethyl)ethyl]-carbamic Acid1,1-dimethylethyl Ester

26. N-[(1r)-2-[1,1\'-biphenyl]-4-yl-1-(hydroxymethyl)ethyl]carbamic Acid 1,1-dimethylethyl Ester

2.3 Create Date

2013-06-10

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₅NO₃
Molecular Weight	327.4 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	327.18344366 g/mol
Monoisotopic Mass	327.18344366 g/mol
Topological Polar Surface Area	58.6 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	377
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