2,2,2-trichloroethyl N-[(1S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-1-phenylheptan-3-yl]-N-methylcarbamate

C23H38Cl3NO4Si — CID 11375949

About 2,2,2-trichloroethyl N-[(1S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-1-phenylheptan-3-yl]-N-methylcarbamate

2,2,2-trichloroethyl N-[(1S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-1-phenylheptan-3-yl]-N-methylcarbamate (PubChem CID 11375949) has the molecular formula C23H38Cl3NO4Si and a molecular weight of 527.01 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(1S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-1-phenylheptan-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl N-[(1S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-1-phenylheptan-3-yl]-N-methylcarbamate
• PubChem CID: 11375949
• Molecular Formula: C23H38Cl3NO4Si
• Molecular Weight: 527.01 g/mol
• Exact Mass: 525.16
• IUPAC Name: 2,2,2-trichloroethyl N-[(1S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-1-phenylheptan-3-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OCC(Cl)(Cl)Cl)[C@@H](CCCCO)C[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C23H38Cl3NO4Si/c1-22(2,3)32(5,6)31-20(18-12-8-7-9-13-18)16-19(14-10-11-15-28)27(4)21(29)30-17-23(24,25)26/h7-9,12-13,19-20,28H,10-11,14-17H2,1-6H3/t19-,20-/m0/s1
• InChIKey: ZRIRTTWEZROSSR-PMACEKPBSA-N
• XLogP: 7.11
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.01
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(1S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-1-phenylheptan-3-yl]-N-methylcarbamate?

The IUPAC name of 2,2,2-trichloroethyl N-[(1S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-1-phenylheptan-3-yl]-N-methylcarbamate (CID 11375949) is 2,2,2-trichloroethyl N-[(1S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-1-phenylheptan-3-yl]-N-methylcarbamate.

What is the SMILES notation for 2,2,2-trichloroethyl N-[(1S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-1-phenylheptan-3-yl]-N-methylcarbamate?

The canonical SMILES for 2,2,2-trichloroethyl N-[(1S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-1-phenylheptan-3-yl]-N-methylcarbamate is CN(C(=O)OCC(Cl)(Cl)Cl)[C@@H](CCCCO)C[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.

What is the InChIKey of 2,2,2-trichloroethyl N-[(1S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-1-phenylheptan-3-yl]-N-methylcarbamate?

The InChIKey is ZRIRTTWEZROSSR-PMACEKPBSA-N. The full InChI is InChI=1S/C23H38Cl3NO4Si/c1-22(2,3)32(5,6)31-20(18-12-8-7-9-13-18)16-19(14-10-11-15-28)27(4)21(29)30-17-23(24,25)26/h7-9,12-13,19-20,28H,10-11,14-17H2,1-6H3/t19-,20-/m0/s1.

What are the key properties of 2,2,2-trichloroethyl N-[(1S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-1-phenylheptan-3-yl]-N-methylcarbamate?

2,2,2-trichloroethyl N-[(1S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-1-phenylheptan-3-yl]-N-methylcarbamate has a molecular weight of 527.01 g/mol, XLogP of 7.11, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl N-[(1S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-1-phenylheptan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 11375949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).