N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butan-2-yl]-2,2-dichloroacetamide

C18H28Cl2N2O4Si — CID 160664255

About N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butan-2-yl]-2,2-dichloroacetamide

N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butan-2-yl]-2,2-dichloroacetamide (PubChem CID 160664255) has the molecular formula C18H28Cl2N2O4Si and a molecular weight of 435.42 g/mol. Its IUPAC name is N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butan-2-yl]-2,2-dichloroacetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butan-2-yl]-2,2-dichloroacetamide
• PubChem CID: 160664255
• Molecular Formula: C18H28Cl2N2O4Si
• Molecular Weight: 435.42 g/mol
• Exact Mass: 434.12
• IUPAC Name: N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butan-2-yl]-2,2-dichloroacetamide
• SMILES: C[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)C(Cl)Cl
• InChI: InChI=1S/C18H28Cl2N2O4Si/c1-12(13-7-9-14(10-8-13)22(24)25)15(21-17(23)16(19)20)11-26-27(5,6)18(2,3)4/h7-10,12,15-16H,11H2,1-6H3,(H,21,23)/t12-,15+/m0/s1
• InChIKey: RMBRZCNVEQXGJP-SWLSCSKDSA-N
• XLogP: 5.01
• TPSA: 81.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.42
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butan-2-yl]-2,2-dichloroacetamide?

The IUPAC name of N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butan-2-yl]-2,2-dichloroacetamide (CID 160664255) is N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butan-2-yl]-2,2-dichloroacetamide.

What is the SMILES notation for N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butan-2-yl]-2,2-dichloroacetamide?

The canonical SMILES for N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butan-2-yl]-2,2-dichloroacetamide is C[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)C(Cl)Cl.

What is the InChIKey of N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butan-2-yl]-2,2-dichloroacetamide?

The InChIKey is RMBRZCNVEQXGJP-SWLSCSKDSA-N. The full InChI is InChI=1S/C18H28Cl2N2O4Si/c1-12(13-7-9-14(10-8-13)22(24)25)15(21-17(23)16(19)20)11-26-27(5,6)18(2,3)4/h7-10,12,15-16H,11H2,1-6H3,(H,21,23)/t12-,15+/m0/s1.

What are the key properties of N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butan-2-yl]-2,2-dichloroacetamide?

N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butan-2-yl]-2,2-dichloroacetamide has a molecular weight of 435.42 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butan-2-yl]-2,2-dichloroacetamide is sourced from PubChem (CID 160664255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).