tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]carbamate

C26H43NO4Si — CID 134962336

About tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]carbamate

tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]carbamate (PubChem CID 134962336) has the molecular formula C26H43NO4Si and a molecular weight of 461.72 g/mol. Its IUPAC name is tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]carbamate
• PubChem CID: 134962336
• Molecular Formula: C26H43NO4Si
• Molecular Weight: 461.72 g/mol
• Exact Mass: 461.30
• IUPAC Name: tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]carbamate
• SMILES: C=C[C@@H](COCc1ccccc1)N(CC(=C)CO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H43NO4Si/c1-11-23(20-29-19-22-15-13-12-14-16-22)27(24(28)31-25(3,4)5)17-21(2)18-30-32(9,10)26(6,7)8/h11-16,23H,1-2,17-20H2,3-10H3/t23-/m0/s1
• InChIKey: XLJYOGYEOQCXIV-QHCPKHFHSA-N
• XLogP: 6.57
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.72
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]carbamate (CID 134962336) is tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]carbamate is C=C[C@@H](COCc1ccccc1)N(CC(=C)CO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]carbamate?

The InChIKey is XLJYOGYEOQCXIV-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H43NO4Si/c1-11-23(20-29-19-22-15-13-12-14-16-22)27(24(28)31-25(3,4)5)17-21(2)18-30-32(9,10)26(6,7)8/h11-16,23H,1-2,17-20H2,3-10H3/t23-/m0/s1.

What are the key properties of tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]carbamate?

tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]carbamate has a molecular weight of 461.72 g/mol, XLogP of 6.57, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl]-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]carbamate is sourced from PubChem (CID 134962336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).