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

C23H30FNO3Si — CID 67956363

IUPAC[(1S,2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid
SMILESCC(C)(C)[Si](O[C@@H]1CC[C@H](NC(=O)O)[C@@H](F)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H30FNO3Si/c1-23(2,3)29(18-10-6-4-7-11-18,19-12-8-5-9-13-19)28-17-14-15-21(20(24)16-17)25-22(26)27/h4-13,17,20-21,25H,14-16H2,1-3H3,(H,26,27)/t17-,20+,21+/m1/s1
InChIKeyMULFBBQJDZEMJZ-QMMLZNLJSA-N
MW415.58 g/mol
LogP4.09
Rot. Bonds5

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

[(1S,2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid (PubChem CID 67956363) has the molecular formula C23H30FNO3Si and a molecular weight of 415.58 g/mol. Its IUPAC name is [(1S,2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid
PubChem CID67956363
Molecular FormulaC23H30FNO3Si
Molecular Weight415.58 g/mol
Exact Mass415.20
IUPAC Name[(1S,2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid
SMILESCC(C)(C)[Si](O[C@@H]1CC[C@H](NC(=O)O)[C@@H](F)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H30FNO3Si/c1-23(2,3)29(18-10-6-4-7-11-18,19-12-8-5-9-13-19)28-17-14-15-21(20(24)16-17)25-22(26)27/h4-13,17,20-21,25H,14-16H2,1-3H3,(H,26,27)/t17-,20+,21+/m1/s1
InChIKeyMULFBBQJDZEMJZ-QMMLZNLJSA-N
XLogP4.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.09
H-Bond Donors ≤ 52
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 [(1S,2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid?
The IUPAC name of [(1S,2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid (CID 67956363) is [(1S,2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid?
The canonical SMILES for [(1S,2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid is CC(C)(C)[Si](O[C@@H]1CC[C@H](NC(=O)O)[C@@H](F)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid?
The InChIKey is MULFBBQJDZEMJZ-QMMLZNLJSA-N. The full InChI is InChI=1S/C23H30FNO3Si/c1-23(2,3)29(18-10-6-4-7-11-18,19-12-8-5-9-13-19)28-17-14-15-21(20(24)16-17)25-22(26)27/h4-13,17,20-21,25H,14-16H2,1-3H3,(H,26,27)/t17-,20+,21+/m1/s1.
What are the key properties of [(1S,2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid?
[(1S,2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid has a molecular weight of 415.58 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]carbamic acid is sourced from PubChem (CID 67956363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).