An official website of the United States government

CID 34178531

PubChem CID
34178531
Structure
CID 34178531_small.png
Molecular Formula
Status
Non-live
Molecular Weight
290.33 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 34178531.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]propanoate

2.1.2 InChI

InChI=1S/C16H21NO4/c18-15(19)10-9-14-8-4-5-11-17(14)16(20)21-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,18,19)/p-1/t14-/m0/s1

2.1.3 InChIKey

RRGFIPDSIDEIDL-AWEZNQCLSA-M

2.1.4 SMILES

C1CCN([C@@H](C1)CCC(=O)[O-])C(=O)OCC2=CC=CC=C2

2.2 Molecular Formula

C16H20NO4-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
290.33 g/mol
Property Name
XLogP3-AA
Property Value
3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
290.13923312 g/mol
Property Name
Monoisotopic Mass
Property Value
290.13923312 g/mol
Property Name
Topological Polar Surface Area
Property Value
69.7 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
347
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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