CAS 6216-65-5

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Also known as: 6216-65-5, (s)-n-cbz-valinol, Benzyl n-[(2s)-1-hydroxy-3-methylbutan-2-yl]carbamate, N-benzyloxycarbonyl-l-valinol, Z-val-ol, N-benzyloxycarbonyl-valinol

Molecular Formula

C₁₃H₁₉NO₃

Molecular Weight

237.29 g/mol

InChI Key

BGHASJBQTDDGLA-GFCCVEGCSA-N

1 2D Structure

CAS 6216-65-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl N-[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamate

2.1.2 InChI

InChI=1S/C13H19NO3/c1-10(2)12(8-15)14-13(16)17-9-11-6-4-3-5-7-11/h3-7,10,12,15H,8-9H2,1-2H3,(H,14,16)/t12-/m1/s1

2.1.3 InChI Key

BGHASJBQTDDGLA-GFCCVEGCSA-N

2.1.4 Canonical SMILES

CC(C)C(CO)NC(=O)OCC1=CC=CC=C1

2.1.5 Isomeric SMILES

CC(C)[C@@H](CO)NC(=O)OCC1=CC=CC=C1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 6216-65-5

2. (s)-n-cbz-valinol

3. Benzyl N-[(2s)-1-hydroxy-3-methylbutan-2-yl]carbamate

4. N-benzyloxycarbonyl-l-valinol

5. Z-val-ol

6. N-benzyloxycarbonyl-valinol

7. Schembl5724016

8. Dtxsid80447732

9. Bghasjbqtddgla-gfccvegcsa-n

10. Mfcd00672539

11. Akos017547734

12. Ds-3371

13. Cs-0162138

14. C78355

15. En300-7216686

16. (s)-benzyl 1-hydroxy-3-methylbutan-2-ylcarbamate

17. Benzyl (s)-(1-hydroxy-3-methylbutan-2-yl)carbamate

18. Benzyl N-[(1s)-1-(hydroxymethyl)-2-methyl-propyl]carbamate

19. [(1s)-1-(hydroxymethyl)-2-methylpropyl]carbamic Acid Benzyl Ester

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₉NO₃
Molecular Weight	237.29 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	58.6
Heavy Atom Count	17
Formal Charge	0
Complexity	225
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