tert-butyl N-[(1S,2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamate

C27H38FNO3Si — CID 123317914

About tert-butyl N-[(1S,2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamate

tert-butyl N-[(1S,2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamate (PubChem CID 123317914) has the molecular formula C27H38FNO3Si and a molecular weight of 471.69 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamate
• PubChem CID: 123317914
• Molecular Formula: C27H38FNO3Si
• Molecular Weight: 471.69 g/mol
• Exact Mass: 471.26
• IUPAC Name: tert-butyl N-[(1S,2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1F
• InChI: InChI=1S/C27H38FNO3Si/c1-26(2,3)31-25(30)29-24-18-17-20(19-23(24)28)32-33(27(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20,23-24H,17-19H2,1-6H3,(H,29,30)/t20-,23+,24-/m0/s1
• InChIKey: XFCXWCIOLIDCDG-ZTCOLXNVSA-N
• XLogP: 5.35
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.69
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[(1S,2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamate (CID 123317914) is tert-butyl N-[(1S,2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1F.

What is the InChIKey of tert-butyl N-[(1S,2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamate?

The InChIKey is XFCXWCIOLIDCDG-ZTCOLXNVSA-N. The full InChI is InChI=1S/C27H38FNO3Si/c1-26(2,3)31-25(30)29-24-18-17-20(19-23(24)28)32-33(27(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20,23-24H,17-19H2,1-6H3,(H,29,30)/t20-,23+,24-/m0/s1.

What are the key properties of tert-butyl N-[(1S,2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamate?

tert-butyl N-[(1S,2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamate has a molecular weight of 471.69 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamate is sourced from PubChem (CID 123317914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).