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CID 27066315

PubChem CID
27066315
Structure
CID 27066315_small.png
Molecular Formula
Status
Non-live
Molecular Weight
277.38 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 27066315.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-methylphenyl)propanamide

2.1.2 InChI

InChI=1S/C16H24N2O2/c1-11-7-5-6-8-15(11)17-16(19)14(4)18-9-12(2)20-13(3)10-18/h5-8,12-14H,9-10H2,1-4H3,(H,17,19)/p+1/t12-,13+,14-/m1/s1

2.1.3 InChIKey

FULZYLUUPSEDKK-HZSPNIEDSA-O

2.1.4 SMILES

C[C@@H]1C[NH+](C[C@@H](O1)C)[C@H](C)C(=O)NC2=CC=CC=C2C

2.2 Molecular Formula

C16H25N2O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
277.38 g/mol
Property Name
XLogP3-AA
Property Value
2.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
277.191603044 g/mol
Property Name
Monoisotopic Mass
Property Value
277.191603044 g/mol
Property Name
Topological Polar Surface Area
Property Value
42.8 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
324
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
3
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