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CID 28065659

PubChem CID
28065659
Structure
CID 28065659_small.png
Molecular Formula
Status
Non-live
Molecular Weight
226.29 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28065659.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,3R)-3-(ethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate

2.1.2 InChI

InChI=1S/C12H21NO3/c1-5-13-9(14)8-6-7-12(4,10(15)16)11(8,2)3/h8H,5-7H2,1-4H3,(H,13,14)(H,15,16)/p-1/t8-,12+/m0/s1

2.1.3 InChIKey

KUBXPGRPHGZSAH-QPUJVOFHSA-M

2.1.4 SMILES

CCNC(=O)[C@@H]1CC[C@](C1(C)C)(C)C(=O)[O-]

2.2 Molecular Formula

C12H20NO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
226.29 g/mol
Property Name
XLogP3-AA
Property Value
2.1
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
2
Property Name
Exact Mass
Property Value
226.14431850 g/mol
Property Name
Monoisotopic Mass
Property Value
226.14431850 g/mol
Property Name
Topological Polar Surface Area
Property Value
69.2 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
306
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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