methyl (3R)-3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoate

C12H23NO3Si — CID 173412976

IUPACmethyl (3R)-3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoate
SMILESCOC(=O)C(O[SiH](C)C)[C@H](CC#N)C(C)(C)C
InChIInChI=1S/C12H23NO3Si/c1-12(2,3)9(7-8-13)10(11(14)15-4)16-17(5)6/h9-10,17H,7H2,1-6H3/t9-,10?/m0/s1
InChIKeyXXSFNLZJFABHIF-RGURZIINSA-N
MW257.41 g/mol
LogP2.10
Rot. Bonds5

About methyl (3R)-3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoate

methyl (3R)-3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoate (PubChem CID 173412976) has the molecular formula C12H23NO3Si and a molecular weight of 257.41 g/mol. Its IUPAC name is methyl (3R)-3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoate
PubChem CID173412976
Molecular FormulaC12H23NO3Si
Molecular Weight257.41 g/mol
Exact Mass257.14
IUPAC Namemethyl (3R)-3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoate
SMILESCOC(=O)C(O[SiH](C)C)[C@H](CC#N)C(C)(C)C
InChIInChI=1S/C12H23NO3Si/c1-12(2,3)9(7-8-13)10(11(14)15-4)16-17(5)6/h9-10,17H,7H2,1-6H3/t9-,10?/m0/s1
InChIKeyXXSFNLZJFABHIF-RGURZIINSA-N
XLogP2.10
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.41
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoate?
The IUPAC name of methyl (3R)-3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoate (CID 173412976) is methyl (3R)-3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoate.
What is the SMILES notation for methyl (3R)-3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoate?
The canonical SMILES for methyl (3R)-3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoate is COC(=O)C(O[SiH](C)C)[C@H](CC#N)C(C)(C)C.
What is the InChIKey of methyl (3R)-3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoate?
The InChIKey is XXSFNLZJFABHIF-RGURZIINSA-N. The full InChI is InChI=1S/C12H23NO3Si/c1-12(2,3)9(7-8-13)10(11(14)15-4)16-17(5)6/h9-10,17H,7H2,1-6H3/t9-,10?/m0/s1.
What are the key properties of methyl (3R)-3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoate?
methyl (3R)-3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoate has a molecular weight of 257.41 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(cyanomethyl)-2-dimethylsilyloxy-4,4-dimethylpentanoate is sourced from PubChem (CID 173412976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).