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CAS 1428243-26-8

Chemistry, 3 End Use API, 17 Related Intermediates

Manufacturers/Suppliers

3 Suppliers

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Also known as: 1428243-26-8, (3r,4s)-benzyl 3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate, (3r,4s)-3-(2-bromoacetyl)-4-ethyl-1-pyrrolidinecarboxylic acid phenylmethyl ester, Schembl14791217, Amy16540, Mfcd30802183

Molecular Formula

C₁₆H₂₀BrNO₃

Molecular Weight

354.24 g/mol

InChI Key

QEFUCTKHMXMWRF-KGLIPLIRSA-N

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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CAS Number

5034-06-0

End Use API

Upadacitinib

About the Company

Since 2010, our dedication to our clientele has been unwavering in addressing pharmaceutical hurdles, reg...

Since 2010, our dedication to our clientele has been unwavering in addressing pharmaceutical hurdles, regardless of scale. We prioritize integrity, responsiveness, and punctuality, embedding our values into every endeavor. Our aim is to cultivate mutually beneficial relationships with customers, suppliers, and ourselves, fostering sustainable growth. Empowered by visionary leadership and a quality-driven team, ASolution is steadfast in providing innovative solutions to challenges such as Process Development, Optimization, Drug Product and Substance Manufacturing, and more.