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CID 36687837

PubChem CID
36687837
Structure
CID 36687837_small.png
Molecular Formula
Status
Non-live
Molecular Weight
240.32 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 36687837.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[1-[2-(tert-butylamino)-2-oxoethyl]cyclopentyl]acetate

2.1.2 InChI

InChI=1S/C13H23NO3/c1-12(2,3)14-10(15)8-13(9-11(16)17)6-4-5-7-13/h4-9H2,1-3H3,(H,14,15)(H,16,17)/p-1

2.1.3 InChIKey

CLTLFXAYRGBIMJ-UHFFFAOYSA-M

2.1.4 SMILES

CC(C)(C)NC(=O)CC1(CCCC1)CC(=O)[O-]

2.2 Molecular Formula

C13H22NO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
240.32 g/mol
Property Name
XLogP3-AA
Property Value
2.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
240.15996856 g/mol
Property Name
Monoisotopic Mass
Property Value
240.15996856 g/mol
Property Name
Topological Polar Surface Area
Property Value
69.2 A^2
Property Name
Heavy Atom Count
Property Value
17
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
0
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