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CID 30063231

PubChem CID
30063231
Structure
CID 30063231_small.png
Molecular Formula
Status
Non-live
Molecular Weight
285.34 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30063231.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate

2.1.2 InChI

InChI=1S/C12H18N2O4S/c1-8-3-9(2)7-14(6-8)19(17,18)10-4-11(12(15)16)13-5-10/h4-5,8-9,13H,3,6-7H2,1-2H3,(H,15,16)/p-1/t8-,9+

2.1.3 InChIKey

ORYVBXOSXQFQCA-DTORHVGOSA-M

2.1.4 SMILES

C[C@@H]1C[C@@H](CN(C1)S(=O)(=O)C2=CNC(=C2)C(=O)[O-])C

2.2 Molecular Formula

C12H17N2O4S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
285.34 g/mol
Property Name
XLogP3-AA
Property Value
2.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
285.09090320 g/mol
Property Name
Monoisotopic Mass
Property Value
285.09090320 g/mol
Property Name
Topological Polar Surface Area
Property Value
102 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
430
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS