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CID 28172308

PubChem CID
28172308
Structure
CID 28172308_small.png
Molecular Formula
Status
Non-live
Molecular Weight
263.35 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28172308.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-phenylpropyl]azanium

2.1.2 InChI

InChI=1S/C15H22N2O2/c1-11-9-17(10-12(2)19-11)15(18)8-14(16)13-6-4-3-5-7-13/h3-7,11-12,14H,8-10,16H2,1-2H3/p+1/t11-,12-,14+/m1/s1

2.1.3 InChIKey

CMVFCAPGNXSBNG-BZPMIXESSA-O

2.1.4 SMILES

C[C@@H]1CN(C[C@H](O1)C)C(=O)C[C@@H](C2=CC=CC=C2)[NH3+]

2.2 Molecular Formula

C15H23N2O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
263.35 g/mol
Property Name
XLogP3-AA
Property Value
0.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
263.175952981 g/mol
Property Name
Monoisotopic Mass
Property Value
263.175952981 g/mol
Property Name
Topological Polar Surface Area
Property Value
57.2 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
293
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