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CAS 1919868-77-1

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Also known as: 1919868-77-1, Butanedioic acid, 2-hydroxy-, (2r)-, compd. with (2r)-(2r)-2-(2,5-difluorophenyl)pyrrolidine (1:1), Mfcd31730920, (2r)-2-(2,5-difluorophenyl)pyrrolidine;(2r)-2-hydroxybutanedioic acid, Schembl19614968, Amy12359

Molecular Formula

C₁₄H₁₇F₂NO₅

Molecular Weight

317.28 g/mol

InChI Key

KMLXGOHWKMHXAE-SBHYBIRFSA-N

1 2D Structure

CAS 1919868-77-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-(2,5-difluorophenyl)pyrrolidine;(2R)-2-hydroxybutanedioic acid

2.1.2 InChI

InChI=1S/C10H11F2N.C4H6O5/c11-7-3-4-9(12)8(6-7)10-2-1-5-13-10;5-2(4(8)9)1-3(6)7/h3-4,6,10,13H,1-2,5H2;2,5H,1H2,(H,6,7)(H,8,9)/t10-;2-/m11/s1

2.1.3 InChI Key

KMLXGOHWKMHXAE-SBHYBIRFSA-N

2.1.4 Canonical SMILES

C1CC(NC1)C2=C(C=CC(=C2)F)F.C(C(C(=O)O)O)C(=O)O

2.1.5 Isomeric SMILES

C1C[C@@H](NC1)C2=C(C=CC(=C2)F)F.C([C@H](C(=O)O)O)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1919868-77-1

2. Butanedioic Acid, 2-hydroxy-, (2r)-, Compd. With (2r)-(2r)-2-(2,5-difluorophenyl)pyrrolidine (1:1)

3. Mfcd31730920

4. (2r)-2-(2,5-difluorophenyl)pyrrolidine;(2r)-2-hydroxybutanedioic Acid

5. Schembl19614968

6. Amy12359

7. Ac8949

8. Ac-30673

9. (r)-2-(2,5-difluorophenyl)-pyrrolidin (r)2-hydroxysuccinate

2.3 Create Date

2017-11-15

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₇F₂NO₅
Molecular Weight	317.28 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	317.10747897 g/mol
Monoisotopic Mass	317.10747897 g/mol
Topological Polar Surface Area	107 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	303
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	2