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CAS 1378388-16-9
PharmaCompass
CAS 1378388-16-9
Also known as: 1378388-16-9, (2s,4s)-1-(tert-butoxycarbonyl)-4-(methoxymethyl)pyrrolidine-2-carboxylic acid, Ak319034, (2s,4s)-4-(methoxymethyl)-1,2-pyrrolidinedicarboxylic acid 1-(1,1-dimethylethyl) ester, Schembl6120100, Molport-042-579-511
Molecular Formula
C12H21NO5
Molecular Weight
259.302  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)-1-(tert-butoxycarbonyl)-4-(methoxymethyl)pyrrolidine-2-carboxylic Acid

3. Ak319034

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

5. Schembl6120100

6. Molport-042-579-511

7. Mfcd29035280

8. Akos027250599

9. Zinc140039441

10. Acn-050793

11. Ac-28748

12. Ds-11596

13. (2s,4s)-1-(ter-butoxycarbonyl)-4-(methoxymethyl)pyrrolidine-2-carboxylic Acid

14. (2s,4s)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic Acid

2.3 Create Date
2012-12-01
3 Chemical and Physical Properties
Molecular Weight 259.302 g/mol
Molecular Formula C12H21NO5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass259.142 g/mol
Monoisotopic Mass259.142 g/mol
Topological Polar Surface Area76.1 A^2
Heavy Atom Count18
Formal Charge0
Complexity323
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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