CAS 156474-21-4

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Also known as: 98818-34-9, 156474-21-4, Tert-butyl ((r)-1-((r)-oxiran-2-yl)-2-phenylethyl)carbamate, Tert-butyl n-[(1r)-1-[(2r)-oxiran-2-yl]-2-phenylethyl]carbamate, Schembl496136, Tert-butyl((r)-1-((r)-oxiran-2-yl)-2-phenylethyl)carbamate

Molecular Formula

C₁₅H₂₁NO₃

Molecular Weight

263.33 g/mol

InChI Key

NVPOUMXZERMIJK-OLZOCXBDSA-N

1 2D Structure

CAS 156474-21-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[(1R)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate

2.1.2 InChI

InChI=1S/C15H21NO3/c1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,16,17)/t12-,13+/m1/s1

2.1.3 InChI Key

NVPOUMXZERMIJK-OLZOCXBDSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C2CO2

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1)[C@@H]2CO2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 98818-34-9

2. 156474-21-4

3. Tert-butyl ((r)-1-((r)-oxiran-2-yl)-2-phenylethyl)carbamate

4. Tert-butyl N-[(1r)-1-[(2r)-oxiran-2-yl]-2-phenylethyl]carbamate

5. Schembl496136

6. Tert-butyl((r)-1-((r)-oxiran-2-yl)-2-phenylethyl)carbamate

7. Zinc4977926

8. Mfcd08061627

9. Akos016843906

10. Ac-29006

11. Ac-30256

12. Ps-12900

13. (2r,3r)-1,2-epoxy-(boc Amino)-4-phenylbutane

14. (r,r) 1-oxiranyl-2-phenylethylcarbamic Acid Tert-butyl Ester

15. [(1r)-1-{(2r)-oxiran-2-yl}-2-phenyl-ethyl]carbamic Acid Tert-butylester

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₁NO₃
Molecular Weight	263.33 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	263.15214353 g/mol
Monoisotopic Mass	263.15214353 g/mol
Topological Polar Surface Area	50.9 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	305
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1