1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate

2.1.2 InChI

InChI=1S/C14H21NO5S/c1-14(2,3)20-13(16)15-12(10-19-21(4,17)18)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,15,16)/t12-/m0/s1

2.1.3 InChI Key

QMCZMSKKAHWYBJ-LBPRGKRZSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)NC(COS(=O)(=O)C)C1=CC=CC=C1

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 102089-75-8

2. [(2r)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] Methanesulfonate

3. Carbamic Acid, N-[(1r)-2-[(methylsulfonyl)oxy]-1-phenylethyl]-, 1,1-dimethylethyl Ester

4. N-[(1r)-2-[(methylsulfonyl)oxy]-1-phenylethyl]carbamic Acid 1,1-dimethylethyl Ester

5. Schembl4160654

6. Dtxsid001148297

7. Amy39032

8. Zinc34173703

9. Bs-45813

10. Cs-0069585

11. 1(r)-t-butoxycarbonylamino-2-methanesulfonyloxy-1-phenylethane

12. (2r)-2-[(tert-butoxycarbonyl)amino]-2-phenylethyl Methanesulfonate

13. 1,1-dimethylethyl N-[(1r)-2-[(methylsulfonyl)oxy]-1-phenylethyl]carbamate

14. N-((1r)-2-((methylsulfonyl)oxy)-1-phenylethyl)carbamic Acid Tert-butyl Ester

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₁NO₅S
Molecular Weight	315.39 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	315.11404394 g/mol
Monoisotopic Mass	315.11404394 g/mol
Topological Polar Surface Area	90.1 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	429
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 102089-75-8