An official website of the United States government

(2S,4R)-N-allyloxycarbonyl-4-methanesulfonyloxyproline methyl ester

PubChem CID
10733517
Structure
(2S,4R)-N-allyloxycarbonyl-4-methanesulfonyloxyproline methyl ester_small.png
(2S,4R)-N-allyloxycarbonyl-4-methanesulfonyloxyproline methyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • SCHEMBL7805520
  • UVMGVGOUGCOJSG-BDAKNGLRSA-N
  • (2S,4R)-N-allyloxycarbonyl-4-methanesulfonyloxyproline methyl ester
  • (2S,4R)-1-allyloxycarbonyl-2-methoxycarbonyl-4-methanesulfonyloxypyrrolidine
  • (2S,4R)-1-allyloxycarbonyl-4-methanesulfonyloxy-2-methoxycarbonylpyrrolidine
Molecular Weight
307.32 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2006-10-26
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(2S,4R)-N-allyloxycarbonyl-4-methanesulfonyloxyproline methyl ester.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Alloc-Hyp(Mes)-OMe
Sequence
X
IUPAC
N-(allyloxycarbonyl)-(4R)-4-(mesyloxy)-L-proline methyl ester

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

3.1.2 InChI

InChI=1S/C11H17NO7S/c1-4-5-18-11(14)12-7-8(19-20(3,15)16)6-9(12)10(13)17-2/h4,8-9H,1,5-7H2,2-3H3/t8-,9+/m1/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.3 InChIKey

UVMGVGOUGCOJSG-BDAKNGLRSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.4 SMILES

COC(=O)[C@@H]1C[C@H](CN1C(=O)OCC=C)OS(=O)(=O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C11H17NO7S
Computed by PubChem 2.2 (PubChem release 2024.11.20)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
307.32 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
0.3
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
307.07257305 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
307.07257305 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
108 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
481
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

6.3 Chemical Co-Occurrences in Patents

6.4 Chemical-Disease Co-Occurrences in Patents

6.5 Chemical-Gene Co-Occurrences in Patents

7 Information Sources

CONTENTS