tert-butyl-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid

C27H38FNO3Si — CID 123464502

IUPACtert-butyl-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1F
InChIInChI=1S/C27H38FNO3Si/c1-26(2,3)29(25(30)31)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,30,31)/t20-,23-,24-/m0/s1
InChIKeyIMYNKICYISIGIC-OYDLWJJNSA-N
MW471.69 g/mol
LogP5.60
Rot. Bonds5

About tert-butyl-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid

tert-butyl-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid (PubChem CID 123464502) has the molecular formula C27H38FNO3Si and a molecular weight of 471.69 g/mol. Its IUPAC name is tert-butyl-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid
PubChem CID123464502
Molecular FormulaC27H38FNO3Si
Molecular Weight471.69 g/mol
Exact Mass471.26
IUPAC Nametert-butyl-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1F
InChIInChI=1S/C27H38FNO3Si/c1-26(2,3)29(25(30)31)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,30,31)/t20-,23-,24-/m0/s1
InChIKeyIMYNKICYISIGIC-OYDLWJJNSA-N
XLogP5.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid (CID 123464502) is tert-butyl-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H]1CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1F.
What is the InChIKey of tert-butyl-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid?
The InChIKey is IMYNKICYISIGIC-OYDLWJJNSA-N. The full InChI is InChI=1S/C27H38FNO3Si/c1-26(2,3)29(25(30)31)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,30,31)/t20-,23-,24-/m0/s1.
What are the key properties of tert-butyl-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid?
tert-butyl-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid has a molecular weight of 471.69 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid is sourced from PubChem (CID 123464502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).