CAS 1428243-26-8

1 2D Structure

CAS 1428243-26-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate

2.1.2 InChI

InChI=1S/C16H20BrNO3/c1-2-13-9-18(10-14(13)15(19)8-17)16(20)21-11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14+/m1/s1

2.1.3 InChI Key

QEFUCTKHMXMWRF-KGLIPLIRSA-N

2.1.4 Canonical SMILES

CCC1CN(CC1C(=O)CBr)C(=O)OCC2=CC=CC=C2

2.1.5 Isomeric SMILES

CC[C@@H]1CN(C[C@@H]1C(=O)CBr)C(=O)OCC2=CC=CC=C2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1428243-26-8

2. (3r,4s)-benzyl 3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate

3. (3r,4s)-3-(2-bromoacetyl)-4-ethyl-1-pyrrolidinecarboxylic Acid Phenylmethyl Ester

4. Schembl14791217

5. Amy16540

6. Mfcd30802183

7. Zinc219520708

8. Ac-31352

9. Cs-0184957

10. P17964

11. Benzyl(3r,4s)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate

2.3 Create Date

2015-02-02

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₀BrNO₃
Molecular Weight	354.24 g/mol
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	353.06266 g/mol
Monoisotopic Mass	353.06266 g/mol
Topological Polar Surface Area	46.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	369
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

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