tert-butyl N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[(1R,2S)-1-cyano-2-[(3S)-3-tri(propan-2-yl)silyloxynonyl]cyclohexyl]carbamate

C39H78N2O4Si2 — CID 57382035

About tert-butyl N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[(1R,2S)-1-cyano-2-[(3S)-3-tri(propan-2-yl)silyloxynonyl]cyclohexyl]carbamate

tert-butyl N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[(1R,2S)-1-cyano-2-[(3S)-3-tri(propan-2-yl)silyloxynonyl]cyclohexyl]carbamate (PubChem CID 57382035) has the molecular formula C39H78N2O4Si2 and a molecular weight of 695.23 g/mol. Its IUPAC name is tert-butyl N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[(1R,2S)-1-cyano-2-[(3S)-3-tri(propan-2-yl)silyloxynonyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[(1R,2S)-1-cyano-2-[(3S)-3-tri(propan-2-yl)silyloxynonyl]cyclohexyl]carbamate
• PubChem CID: 57382035
• Molecular Formula: C39H78N2O4Si2
• Molecular Weight: 695.23 g/mol
• Exact Mass: 694.55
• IUPAC Name: tert-butyl N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[(1R,2S)-1-cyano-2-[(3S)-3-tri(propan-2-yl)silyloxynonyl]cyclohexyl]carbamate
• SMILES: CCCCCC[C@@H](CC[C@@H]1CCCC[C@@]1(C#N)N(CCCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C39H78N2O4Si2/c1-16-17-18-19-24-35(45-47(31(2)3,32(4)5)33(6)7)26-25-34-23-20-21-27-39(34,30-40)41(36(42)44-37(8,9)10)28-22-29-43-46(14,15)38(11,12)13/h31-35H,16-29H2,1-15H3/t34-,35-,39-/m0/s1
• InChIKey: RGJAYDPAYVUZBW-FOHSLPDOSA-N
• XLogP: 12.40
• TPSA: 71.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.23
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[(1R,2S)-1-cyano-2-[(3S)-3-tri(propan-2-yl)silyloxynonyl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[(1R,2S)-1-cyano-2-[(3S)-3-tri(propan-2-yl)silyloxynonyl]cyclohexyl]carbamate (CID 57382035) is tert-butyl N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[(1R,2S)-1-cyano-2-[(3S)-3-tri(propan-2-yl)silyloxynonyl]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[(1R,2S)-1-cyano-2-[(3S)-3-tri(propan-2-yl)silyloxynonyl]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[(1R,2S)-1-cyano-2-[(3S)-3-tri(propan-2-yl)silyloxynonyl]cyclohexyl]carbamate is CCCCCC[C@@H](CC[C@@H]1CCCC[C@@]1(C#N)N(CCCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[(1R,2S)-1-cyano-2-[(3S)-3-tri(propan-2-yl)silyloxynonyl]cyclohexyl]carbamate?

The InChIKey is RGJAYDPAYVUZBW-FOHSLPDOSA-N. The full InChI is InChI=1S/C39H78N2O4Si2/c1-16-17-18-19-24-35(45-47(31(2)3,32(4)5)33(6)7)26-25-34-23-20-21-27-39(34,30-40)41(36(42)44-37(8,9)10)28-22-29-43-46(14,15)38(11,12)13/h31-35H,16-29H2,1-15H3/t34-,35-,39-/m0/s1.

What are the key properties of tert-butyl N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[(1R,2S)-1-cyano-2-[(3S)-3-tri(propan-2-yl)silyloxynonyl]cyclohexyl]carbamate?

tert-butyl N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[(1R,2S)-1-cyano-2-[(3S)-3-tri(propan-2-yl)silyloxynonyl]cyclohexyl]carbamate has a molecular weight of 695.23 g/mol, XLogP of 12.40, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-N-[(1R,2S)-1-cyano-2-[(3S)-3-tri(propan-2-yl)silyloxynonyl]cyclohexyl]carbamate is sourced from PubChem (CID 57382035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).