ethyl (2S)-2-[(R)-cyclohexyl-(trimethylsilyloxyamino)methyl]-3-oxobutanoate

C16H31NO4Si — CID 25187939

IUPACethyl (2S)-2-[(R)-cyclohexyl-(trimethylsilyloxyamino)methyl]-3-oxobutanoate
SMILESCCOC(=O)[C@H](C(C)=O)[C@H](NO[Si](C)(C)C)C1CCCCC1
InChIInChI=1S/C16H31NO4Si/c1-6-20-16(19)14(12(2)18)15(17-21-22(3,4)5)13-10-8-7-9-11-13/h13-15,17H,6-11H2,1-5H3/t14-,15-/m1/s1
InChIKeyYQUZLOSLYSWUHC-HUUCEWRRSA-N
MW329.51 g/mol
LogP3.06
Rot. Bonds8

About ethyl (2S)-2-[(R)-cyclohexyl-(trimethylsilyloxyamino)methyl]-3-oxobutanoate

ethyl (2S)-2-[(R)-cyclohexyl-(trimethylsilyloxyamino)methyl]-3-oxobutanoate (PubChem CID 25187939) has the molecular formula C16H31NO4Si and a molecular weight of 329.51 g/mol. Its IUPAC name is ethyl (2S)-2-[(R)-cyclohexyl-(trimethylsilyloxyamino)methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(R)-cyclohexyl-(trimethylsilyloxyamino)methyl]-3-oxobutanoate
PubChem CID25187939
Molecular FormulaC16H31NO4Si
Molecular Weight329.51 g/mol
Exact Mass329.20
IUPAC Nameethyl (2S)-2-[(R)-cyclohexyl-(trimethylsilyloxyamino)methyl]-3-oxobutanoate
SMILESCCOC(=O)[C@H](C(C)=O)[C@H](NO[Si](C)(C)C)C1CCCCC1
InChIInChI=1S/C16H31NO4Si/c1-6-20-16(19)14(12(2)18)15(17-21-22(3,4)5)13-10-8-7-9-11-13/h13-15,17H,6-11H2,1-5H3/t14-,15-/m1/s1
InChIKeyYQUZLOSLYSWUHC-HUUCEWRRSA-N
XLogP3.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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ethyl (2R)-3-amino-2-cyclohexylpropanoate
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CID 177432735
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ethyl 2-(cyclopentylamino)-2-cyclopropylacetate
CID 61310564
ethyl 2-(cyclooctylamino)propanoate
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ethyl 2-cycloheptyl-2-formamidoacetate
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methyl 2-[cyclohexyl(methylamino)methyl]butanoate
CID 116960442
ethyl 4-chloro-4-cyclohexyl-2-methyl-3-oxobutanoate
CID 57041187
ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate
CID 23650263

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(R)-cyclohexyl-(trimethylsilyloxyamino)methyl]-3-oxobutanoate?
The IUPAC name of ethyl (2S)-2-[(R)-cyclohexyl-(trimethylsilyloxyamino)methyl]-3-oxobutanoate (CID 25187939) is ethyl (2S)-2-[(R)-cyclohexyl-(trimethylsilyloxyamino)methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl (2S)-2-[(R)-cyclohexyl-(trimethylsilyloxyamino)methyl]-3-oxobutanoate?
The canonical SMILES for ethyl (2S)-2-[(R)-cyclohexyl-(trimethylsilyloxyamino)methyl]-3-oxobutanoate is CCOC(=O)[C@H](C(C)=O)[C@H](NO[Si](C)(C)C)C1CCCCC1.
What is the InChIKey of ethyl (2S)-2-[(R)-cyclohexyl-(trimethylsilyloxyamino)methyl]-3-oxobutanoate?
The InChIKey is YQUZLOSLYSWUHC-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H31NO4Si/c1-6-20-16(19)14(12(2)18)15(17-21-22(3,4)5)13-10-8-7-9-11-13/h13-15,17H,6-11H2,1-5H3/t14-,15-/m1/s1.
What are the key properties of ethyl (2S)-2-[(R)-cyclohexyl-(trimethylsilyloxyamino)methyl]-3-oxobutanoate?
ethyl (2S)-2-[(R)-cyclohexyl-(trimethylsilyloxyamino)methyl]-3-oxobutanoate has a molecular weight of 329.51 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(R)-cyclohexyl-(trimethylsilyloxyamino)methyl]-3-oxobutanoate is sourced from PubChem (CID 25187939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).