N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl]-2,2,2-trichloroacetamide

C17H30Cl3NO4Si — CID 132559996

IUPACN-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl]-2,2,2-trichloroacetamide
SMILESC=C[C@H](NC(=O)C(Cl)(Cl)Cl)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C17H30Cl3NO4Si/c1-9-11(21-14(22)17(18,19)20)13(12-10-23-16(5,6)24-12)25-26(7,8)15(2,3)4/h9,11-13H,1,10H2,2-8H3,(H,21,22)/t11-,12-,13-/m0/s1
InChIKeyQFFZAPRMYZLYSA-AVGNSLFASA-N
MW446.88 g/mol
LogP4.57
Rot. Bonds6

About N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl]-2,2,2-trichloroacetamide

N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl]-2,2,2-trichloroacetamide (PubChem CID 132559996) has the molecular formula C17H30Cl3NO4Si and a molecular weight of 446.88 g/mol. Its IUPAC name is N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl]-2,2,2-trichloroacetamide
PubChem CID132559996
Molecular FormulaC17H30Cl3NO4Si
Molecular Weight446.88 g/mol
Exact Mass445.10
IUPAC NameN-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl]-2,2,2-trichloroacetamide
SMILESC=C[C@H](NC(=O)C(Cl)(Cl)Cl)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C17H30Cl3NO4Si/c1-9-11(21-14(22)17(18,19)20)13(12-10-23-16(5,6)24-12)25-26(7,8)15(2,3)4/h9,11-13H,1,10H2,2-8H3,(H,21,22)/t11-,12-,13-/m0/s1
InChIKeyQFFZAPRMYZLYSA-AVGNSLFASA-N
XLogP4.57
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.88
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate
CID 11067559
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanal
CID 135665356
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropan-1-ol
CID 59226561
(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpentanal
CID 25140688
tert-butyl (2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpent-4-enoate
CID 90334062
(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-2-ol
CID 62707054
tert-butyl-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2R)-oxiran-2-yl]ethoxy]-dimethylsilane
CID 56589789
tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypent-4-enoate
CID 86705860
[2-acetyloxy-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] acetate
CID 538771
(3R,5S)-1-acetyl-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11714230
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate
CID 12927276
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 46933569

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl]-2,2,2-trichloroacetamide?
The IUPAC name of N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl]-2,2,2-trichloroacetamide (CID 132559996) is N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl]-2,2,2-trichloroacetamide is C=C[C@H](NC(=O)C(Cl)(Cl)Cl)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1COC(C)(C)O1.
What is the InChIKey of N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl]-2,2,2-trichloroacetamide?
The InChIKey is QFFZAPRMYZLYSA-AVGNSLFASA-N. The full InChI is InChI=1S/C17H30Cl3NO4Si/c1-9-11(21-14(22)17(18,19)20)13(12-10-23-16(5,6)24-12)25-26(7,8)15(2,3)4/h9,11-13H,1,10H2,2-8H3,(H,21,22)/t11-,12-,13-/m0/s1.
What are the key properties of N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl]-2,2,2-trichloroacetamide?
N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl]-2,2,2-trichloroacetamide has a molecular weight of 446.88 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 132559996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).