propan-2-yl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

C26H41F3N2O5Si — CID 162782406

About propan-2-yl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

propan-2-yl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (PubChem CID 162782406) has the molecular formula C26H41F3N2O5Si and a molecular weight of 546.70 g/mol. Its IUPAC name is propan-2-yl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
• PubChem CID: 162782406
• Molecular Formula: C26H41F3N2O5Si
• Molecular Weight: 546.70 g/mol
• Exact Mass: 546.27
• IUPAC Name: propan-2-yl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
• SMILES: COc1ccc(CN(C(=O)C(F)(F)F)C2CCCN(C(=O)OC(C)C)C2CO[Si](C)(C)C(C)(C)C)cc1
• InChI: InChI=1S/C26H41F3N2O5Si/c1-18(2)36-24(33)30-15-9-10-21(22(30)17-35-37(7,8)25(3,4)5)31(23(32)26(27,28)29)16-19-11-13-20(34-6)14-12-19/h11-14,18,21-22H,9-10,15-17H2,1-8H3
• InChIKey: TWDXOWBRRDIGLO-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 68.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.70
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?

The IUPAC name of propan-2-yl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (CID 162782406) is propan-2-yl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.

What is the SMILES notation for propan-2-yl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?

The canonical SMILES for propan-2-yl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is COc1ccc(CN(C(=O)C(F)(F)F)C2CCCN(C(=O)OC(C)C)C2CO[Si](C)(C)C(C)(C)C)cc1.

What is the InChIKey of propan-2-yl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?

The InChIKey is TWDXOWBRRDIGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41F3N2O5Si/c1-18(2)36-24(33)30-15-9-10-21(22(30)17-35-37(7,8)25(3,4)5)31(23(32)26(27,28)29)16-19-11-13-20(34-6)14-12-19/h11-14,18,21-22H,9-10,15-17H2,1-8H3.

What are the key properties of propan-2-yl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?

propan-2-yl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate has a molecular weight of 546.70 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 162782406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).