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Also known as: 102089-75-8, [(2r)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] methanesulfonate, Carbamic acid, n-[(1r)-2-[(methylsulfonyl)oxy]-1-phenylethyl]-, 1,1-dimethylethyl ester, N-[(1r)-2-[(methylsulfonyl)oxy]-1-phenylethyl]carbamic acid 1,1-dimethylethyl ester, Schembl4160654, Dtxsid001148297
Molecular Formula
C14H21NO5S
Molecular Weight
315.39  g/mol
InChI Key
QMCZMSKKAHWYBJ-LBPRGKRZSA-N

CAS 102089-75-8
1 2D Structure

CAS 102089-75-8

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 Weight 315.39 g/mol
Molecular Formula C14H21NO5S
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass315.11404394 g/mol
Monoisotopic Mass315.11404394 g/mol
Topological Polar Surface Area90.1 Ų
Heavy Atom Count21
Formal Charge0
Complexity429
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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