1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3-dihydroxybutanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine

2.1.2 InChI

InChI=1S/C12H17NO.2C4H6O6/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11;2*5-1(3(7)8)2(6)4(9)10/h3-7,10,12H,8-9H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t10-,12+;;/m0../s1

2.1.3 InChI Key

BCCGKQFZUUQSEX-VWXHXBRYSA-N

2.1.4 Canonical SMILES

CC1C(OCCN1C)C2=CC=CC=C2.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O

2.1.5 Isomeric SMILES

C[C@H]1[C@@H](OCCN1C)C2=CC=CC=C2.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 151p774

2. (2s,3s)-3,4-dimethyl-2-phenylmorpholine Bis(2,3-dihydroxysuccinate)

2.3 Create Date

2015-02-16

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₉NO₁₃
Molecular Weight	491.4 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	7
Exact Mass	491.16388998 g/mol
Monoisotopic Mass	491.16388998 g/mol
Topological Polar Surface Area	243 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	311
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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Phendimetrazine Bitartrate

Phendimetrazine bitartrate

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