1 2D Structure

2D Structure

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 Formula	C₁₄H₂₁NO₃
Molecular Weight	251.32 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	58.6
Heavy Atom Count	18
Formal Charge	0
Complexity	237
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

CAS 6216-61-1