CAS 127626-37-3

1 2D Structure

CAS 127626-37-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-nitrophenyl)methyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate

2.1.2 InChI

InChI=1S/C14H18N2O8S/c1-25(21,22)24-13-6-12(8-17)15(7-13)14(18)23-9-10-2-4-11(5-3-10)16(19)20/h2-5,12-13,17H,6-9H2,1H3/t12-,13+/m0/s1

2.1.3 InChI Key

VEJXAWBFJHWZOI-QWHCGFSZSA-N

2.1.4 Canonical SMILES

CS(=O)(=O)OC1CC(N(C1)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])CO

2.1.5 Isomeric SMILES

CS(=O)(=O)O[C@@H]1C[C@H](N(C1)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])CO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 127626-37-3

2. (4-nitrophenyl)methyl (2s,4r)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate

3. 4-nitrobenzyl (2s,4r)-2-(hydroxymethyl)-4-[(methylsulfonyl)oxy]-1-pyrrolidinecarboxylate

4. (2s,4r)-2-(hydroxymethyl)-4-[(methylsulfonyl)oxy]-1-pyrrolidinecarboxylic Acid (4-nitrophenyl)methyl

5. Schembl7805407

6. Dtxsid30582324

7. Zinc35070700

8. (2s,4r)-1-p-nitrobenzyloxycarbonyl-4-methanesulfonyloxypyrrolidine-2-methanol

9. Akos015966738

10. Ac-22621

11. (2s,4r)-2-hydroxymethyl-4-methylsulfonylxypyrrolidine-1-carboxylic Acid=4-nitrobenzyl

12. (2s,trans)-4-nitrobenzyl2-(hydroxymethyl)-4-((methylsulfonyl)oxy)pyrrolidine-1-carboxylate

13. (4-nitrophenyl)methyl (2s,4r)-2-(hydroxymethyl)-4-[(methanesulfonyl)oxy]pyrrolidine-1-carboxylate

2.3 Create Date

2007-06-18

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₈N₂O₈S
Molecular Weight	374.37 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	374.07838671 g/mol
Monoisotopic Mass	374.07838671 g/mol
Topological Polar Surface Area	147 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	577
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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