N-[(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl]-2,2,2-trichloroacetamide

C25H32Cl3NO4Si — CID 16720903

IUPACN-[(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl]-2,2,2-trichloroacetamide
SMILESC=C[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOC
InChIInChI=1S/C25H32Cl3NO4Si/c1-6-21(29-23(30)25(26,27)28)22(32-18-31-5)17-33-34(24(2,3)4,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h6-16,21-22H,1,17-18H2,2-5H3,(H,29,30)/t21-,22-/m1/s1
InChIKeyYRRTTZSBFAUATR-FGZHOGPDSA-N
MW544.98 g/mol
LogP4.59
Rot. Bonds11

About N-[(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl]-2,2,2-trichloroacetamide

N-[(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl]-2,2,2-trichloroacetamide (PubChem CID 16720903) has the molecular formula C25H32Cl3NO4Si and a molecular weight of 544.98 g/mol. Its IUPAC name is N-[(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl]-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-[(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl]-2,2,2-trichloroacetamide
PubChem CID16720903
Molecular FormulaC25H32Cl3NO4Si
Molecular Weight544.98 g/mol
Exact Mass543.12
IUPAC NameN-[(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl]-2,2,2-trichloroacetamide
SMILESC=C[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOC
InChIInChI=1S/C25H32Cl3NO4Si/c1-6-21(29-23(30)25(26,27)28)22(32-18-31-5)17-33-34(24(2,3)4,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h6-16,21-22H,1,17-18H2,2-5H3,(H,29,30)/t21-,22-/m1/s1
InChIKeyYRRTTZSBFAUATR-FGZHOGPDSA-N
XLogP4.59
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.98
LogP ≤ 54.59
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl]-2,2,2-trichloroacetamide?
The IUPAC name of N-[(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl]-2,2,2-trichloroacetamide (CID 16720903) is N-[(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl]-2,2,2-trichloroacetamide.
What is the SMILES notation for N-[(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl]-2,2,2-trichloroacetamide?
The canonical SMILES for N-[(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl]-2,2,2-trichloroacetamide is C=C[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCOC.
What is the InChIKey of N-[(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl]-2,2,2-trichloroacetamide?
The InChIKey is YRRTTZSBFAUATR-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H32Cl3NO4Si/c1-6-21(29-23(30)25(26,27)28)22(32-18-31-5)17-33-34(24(2,3)4,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h6-16,21-22H,1,17-18H2,2-5H3,(H,29,30)/t21-,22-/m1/s1.
What are the key properties of N-[(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl]-2,2,2-trichloroacetamide?
N-[(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl]-2,2,2-trichloroacetamide has a molecular weight of 544.98 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)pent-1-en-3-yl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 16720903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).