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CID 25732641

PubChem CID
25732641
Structure
CID 25732641_small.png
Molecular Formula
Status
Non-live
Molecular Weight
274.33 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25732641.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(2R)-2-phenylbutanoyl]piperidine-4-carboxylate

2.1.2 InChI

InChI=1S/C16H21NO3/c1-2-14(12-6-4-3-5-7-12)15(18)17-10-8-13(9-11-17)16(19)20/h3-7,13-14H,2,8-11H2,1H3,(H,19,20)/p-1/t14-/m1/s1

2.1.3 InChIKey

VQYMTYIUURUESB-CQSZACIVSA-M

2.1.4 SMILES

CC[C@H](C1=CC=CC=C1)C(=O)N2CCC(CC2)C(=O)[O-]

2.2 Molecular Formula

C16H20NO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
274.33 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
274.14431850 g/mol
Property Name
Monoisotopic Mass
Property Value
274.14431850 g/mol
Property Name
Topological Polar Surface Area
Property Value
60.4 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
336
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