An official website of the United States government

CID 69988341

PubChem CID
69988341
Structure
CID 69988341_small.png
Molecular Formula
Synonyms
SCHEMBL7098489
Molecular Weight
217.34 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-12-01
  • Modify:
    2025-02-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 69988341.png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported atom valence, mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C5H11NO2.C4H8OSi/c1-3(2)4(6)5(7)8;1-2-4-6-5-3-1/h3-4H,6H2,1-2H3,(H,7,8);1-4H2/t4-;/m0./s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.2 InChIKey

KLVKSYNWPLZTGJ-WCCKRBBISA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 SMILES

CC(C)[C@@H](C(=O)O)N.C1CC[Si]OC1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C9H19NO3Si
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
217.34 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
217.11342000 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
217.11342000 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
72.6 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
129
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2012.11.26)

5 Information Sources

CONTENTS