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CID 42257438

PubChem CID
42257438
Structure
CID 42257438_small.png
Molecular Formula
Status
Non-live
Molecular Weight
264.27 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42257438.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate

2.1.2 InChI

InChI=1S/C14H16FNO3/c15-12-5-3-10(4-6-12)8-13(17)16-7-1-2-11(9-16)14(18)19/h3-6,11H,1-2,7-9H2,(H,18,19)/p-1/t11-/m0/s1

2.1.3 InChIKey

ISRBHDOSFNPUED-NSHDSACASA-M

2.1.4 SMILES

C1C[C@@H](CN(C1)C(=O)CC2=CC=C(C=C2)F)C(=O)[O-]

2.2 Molecular Formula

C14H15FNO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
264.27 g/mol
Property Name
XLogP3-AA
Property Value
2.1
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
2
Property Name
Exact Mass
Property Value
264.10359650 g/mol
Property Name
Monoisotopic Mass
Property Value
264.10359650 g/mol
Property Name
Topological Polar Surface Area
Property Value
60.4 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
334
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