tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-oxoheptan-2-yl]carbamate

C29H43NO4Si — CID 140966072

About tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-oxoheptan-2-yl]carbamate

tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-oxoheptan-2-yl]carbamate (PubChem CID 140966072) has the molecular formula C29H43NO4Si and a molecular weight of 497.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-oxoheptan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-oxoheptan-2-yl]carbamate
• PubChem CID: 140966072
• Molecular Formula: C29H43NO4Si
• Molecular Weight: 497.75 g/mol
• Exact Mass: 497.30
• IUPAC Name: tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-oxoheptan-2-yl]carbamate
• SMILES: CC(C)C(=O)CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H43NO4Si/c1-22(2)26(31)20-19-23(30-27(32)34-28(3,4)5)21-33-35(29(6,7)8,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,22-23H,19-21H2,1-8H3,(H,30,32)/t23-/m0/s1
• InChIKey: DRIRUQKGXOLLOS-QHCPKHFHSA-N
• XLogP: 5.46
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.75
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-oxoheptan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-oxoheptan-2-yl]carbamate (CID 140966072) is tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-oxoheptan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-oxoheptan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-oxoheptan-2-yl]carbamate is CC(C)C(=O)CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-oxoheptan-2-yl]carbamate?

The InChIKey is DRIRUQKGXOLLOS-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H43NO4Si/c1-22(2)26(31)20-19-23(30-27(32)34-28(3,4)5)21-33-35(29(6,7)8,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,22-23H,19-21H2,1-8H3,(H,30,32)/t23-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-oxoheptan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-oxoheptan-2-yl]carbamate has a molecular weight of 497.75 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyl-5-oxoheptan-2-yl]carbamate is sourced from PubChem (CID 140966072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).