CAS 1378388-16-9

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Also known as: 1378388-16-9, (2s,4s)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid, N-tert-butoxycarbonyl-(4s)-4-methoxymethyl-l-proline, Schembl6120100, Amy4213, Dtxsid601121035

Molecular Formula

C₁₂H₂₁NO₅

Molecular Weight

259.30 g/mol

InChI Key

OHPUCEUCBHBIAW-IUCAKERBSA-N

1 2D Structure

CAS 1378388-16-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

2.1.2 InChI

InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-8(7-17-4)5-9(13)10(14)15/h8-9H,5-7H2,1-4H3,(H,14,15)/t8-,9-/m0/s1

2.1.3 InChI Key

OHPUCEUCBHBIAW-IUCAKERBSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)N1CC(CC1C(=O)O)COC

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N1C[C@H](C[C@H]1C(=O)O)COC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1378388-16-9

2. (2s,4s)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic Acid

3. N-tert-butoxycarbonyl-(4s)-4-methoxymethyl-l-proline

4. Schembl6120100

5. Amy4213

6. Dtxsid601121035

7. Mfcd29035280

8. Akos027250599

9. Zinc140039441

10. Hy-w022138

11. Ac-28748

12. Ds-11596

13. Cs-0040636

14. Y10154

15. A886392

16. (2s,4s)-1-(boc)-4-(methoxymethyl)pyrrolidine-2-carboxylic Acid

17. (2s,4s)-1-(ter-butoxycarbonyl)-4-(methoxymethyl)pyrrolidine-2-carboxylic Acid

18. (2s,4s)-1-(tert-butoxy Carbonyl)-4-(methoxy Methyl)pyrrolidine-2- Carboxylic Acid

19. (2s,4s)-1-(tert-butoxycarbonyl)-4-(methoxymethyl)pyrrolidine-2-carboxylicacid

20. (2s,4s)-1-(tert-butoxycarbonyl)-4-(methoxymethyl)pyrrolidine-2-carboxylic Acid;(2s,4s)-1-(tert-butoxycarbonyl)-4-(methoxymethyl)pyrrolidine-2-carboxylic Acid;(2s,4s)-4-(methoxymethyl)-1,2-pyrrolidinedicarboxylicacid1-(1,1-dimethylethyl)ester;gs-5816interm

21. 1,2-pyrrolidinedicarboxylic Acid, 4-(methoxymethyl)-, 1-(1,1-dimethylethyl) Ester, (2s,4s)-

2.3 Create Date

2012-12-01

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₁NO₅
Molecular Weight	259.30 g/mol
XLogP3	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	259.14197277 g/mol
Monoisotopic Mass	259.14197277 g/mol
Topological Polar Surface Area	76.1 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	323
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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