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CID 51401111

PubChem CID
51401111
Structure
CID 51401111_small.png
Molecular Formula
Status
Non-live
Molecular Weight
199.25 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51401111.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (2R,4S)-5-oxo-4-propan-2-ylpyrrolidine-2-carboxylate

2.1.2 InChI

InChI=1S/C10H17NO3/c1-4-14-10(13)8-5-7(6(2)3)9(12)11-8/h6-8H,4-5H2,1-3H3,(H,11,12)/t7-,8+/m0/s1

2.1.3 InChIKey

QKWOBDAUJPYMLT-JGVFFNPUSA-N

2.1.4 SMILES

CCOC(=O)[C@H]1C[C@H](C(=O)N1)C(C)C

2.2 Molecular Formula

C10H17NO3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
199.25 g/mol
Property Name
XLogP3-AA
Property Value
1.3
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
199.12084340 g/mol
Property Name
Monoisotopic Mass
Property Value
199.12084340 g/mol
Property Name
Topological Polar Surface Area
Property Value
55.4 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
238
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