1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate

2.1.2 InChI

InChI=1S/C11H17NO5/c1-6(2)7-8(13)16-9(14)12(7)10(15)17-11(3,4)5/h6-7H,1-5H3/t7-/m0/s1

2.1.3 InChI Key

RTIIPUBJZYTAMU-ZETCQYMHSA-N

2.1.4 Canonical SMILES

CC(C)C1C(=O)OC(=O)N1C(=O)OC(C)(C)C

2.1.5 Isomeric SMILES

CC(C)[C@H]1C(=O)OC(=O)N1C(=O)OC(C)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 141468-55-5

2. Boc-l-valine N-carboxyanhydride

3. Tert-butyl (4s)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate

4. Boc-valine,nca

5. Boc-l-val-nca

6. Schembl2132635

7. Dtxsid801165275

8. Zinc100102416

9. (s)-tert-butyl4-isopropyl-2,5-dioxooxazolidine-3-carboxylate

10. Tert-butyl (4s)-4-isopropyl-2,5-dioxo-1,3-oxazolidin-3-carboxylate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₇NO₅
Molecular Weight	243.26 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	243.11067264 g/mol
Monoisotopic Mass	243.11067264 g/mol
Topological Polar Surface Area	72.9 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	355
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

Boc-L-Valine N-carboxyanhydride