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Also known as: 6216-61-1, Benzyl n-[(2s)-1-hydroxy-4-methylpentan-2-yl]carbamate, (s)-benzyl 1-hydroxy-4-methylpentan-2-ylcarbamate, N-carbobenzoxy-leucinol, Schembl5724608, Ygarwthxcinbqm-zdusscgksa-n
Molecular Formula
C14H21NO3
Molecular Weight
251.32  g/mol
InChI Key
YGARWTHXCINBQM-ZDUSSCGKSA-N

CAS 6216-61-1
1 2D Structure

CAS 6216-61-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
benzyl N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate
2.1.2 InChI
InChI=1S/C14H21NO3/c1-11(2)8-13(9-16)15-14(17)18-10-12-6-4-3-5-7-12/h3-7,11,13,16H,8-10H2,1-2H3,(H,15,17)/t13-/m0/s1
2.1.3 InChI Key
YGARWTHXCINBQM-ZDUSSCGKSA-N
2.1.4 Canonical SMILES
CC(C)CC(CO)NC(=O)OCC1=CC=CC=C1
2.1.5 Isomeric SMILES
CC(C)C[C@@H](CO)NC(=O)OCC1=CC=CC=C1
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 6216-61-1

2. Benzyl N-[(2s)-1-hydroxy-4-methylpentan-2-yl]carbamate

3. (s)-benzyl 1-hydroxy-4-methylpentan-2-ylcarbamate

4. N-carbobenzoxy-leucinol

5. Schembl5724608

6. Ygarwthxcinbqm-zdusscgksa-n

7. Cs-0434052

8. C78354

9. En300-6990855

10. (s)-benzyl (1-hydroxy-4-methylpentan-2-yl)carbamate

11. Benzyl N-[(1s)-1-(hydroxymethyl)-3-methyl-butyl]carbamate

12. [(1s)-1-(hydroxymethyl)-3-methylbutyl]carbamic Acid Benzyl Ester

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 251.32 g/mol
Molecular Formula C14H21NO3
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area58.6
Heavy Atom Count18
Formal Charge0
Complexity237
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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