benzyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate

C29H50N2O5Si — CID 68713569

About benzyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate

benzyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate (PubChem CID 68713569) has the molecular formula C29H50N2O5Si and a molecular weight of 534.81 g/mol. Its IUPAC name is benzyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate
• PubChem CID: 68713569
• Molecular Formula: C29H50N2O5Si
• Molecular Weight: 534.81 g/mol
• Exact Mass: 534.35
• IUPAC Name: benzyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate
• SMILES: CN(CC(CC1CCC(O[Si](C)(C)C(C)(C)C)CC1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C29H50N2O5Si/c1-28(2,3)35-26(32)30-24(20-31(7)27(33)34-21-23-13-11-10-12-14-23)19-22-15-17-25(18-16-22)36-37(8,9)29(4,5)6/h10-14,22,24-25H,15-21H2,1-9H3,(H,30,32)
• InChIKey: SCUHDORIHKTGPD-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.81
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
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 benzyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate?

The IUPAC name of benzyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate (CID 68713569) is benzyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate.

What is the SMILES notation for benzyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate?

The canonical SMILES for benzyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate is CN(CC(CC1CCC(O[Si](C)(C)C(C)(C)C)CC1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate?

The InChIKey is SCUHDORIHKTGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N2O5Si/c1-28(2,3)35-26(32)30-24(20-31(7)27(33)34-21-23-13-11-10-12-14-23)19-22-15-17-25(18-16-22)36-37(8,9)29(4,5)6/h10-14,22,24-25H,15-21H2,1-9H3,(H,30,32).

What are the key properties of benzyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate?

benzyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate has a molecular weight of 534.81 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate is sourced from PubChem (CID 68713569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).