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CID 28943975

PubChem CID
28943975
Structure
CID 28943975_small.png
Molecular Formula
Status
Non-live
Molecular Weight
265.33 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28943975.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,4R)-4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-ium-2-carboxamide

2.1.2 InChI

InChI=1S/C14H20N2O3/c1-19-12-4-2-10(3-5-12)6-7-15-14(18)13-8-11(17)9-16-13/h2-5,11,13,16-17H,6-9H2,1H3,(H,15,18)/p+1/t11-,13+/m1/s1

2.1.3 InChIKey

FZXKMPZWKPOHBQ-YPMHNXCESA-O

2.1.4 SMILES

COC1=CC=C(C=C1)CCNC(=O)[C@@H]2C[C@H](C[NH2+]2)O

2.2 Molecular Formula

C14H21N2O3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
265.33 g/mol
Property Name
XLogP3-AA
Property Value
0.6
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
265.15521754 g/mol
Property Name
Monoisotopic Mass
Property Value
265.15521754 g/mol
Property Name
Topological Polar Surface Area
Property Value
75.2 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
290
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