[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxy-5,5-dimethylhexyl]carbamic acid

C21H36FNO4Si — CID 66688737

IUPAC[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxy-5,5-dimethylhexyl]carbamic acid
SMILESCC(C)(C)C(O)(C[C@@H](CNC(=O)O)O[Si](C)(C)C(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C21H36FNO4Si/c1-19(2,3)21(26,15-10-9-11-16(22)12-15)13-17(14-23-18(24)25)27-28(7,8)20(4,5)6/h9-12,17,23,26H,13-14H2,1-8H3,(H,24,25)/t17-,21?/m0/s1
InChIKeySISHTYSEGKOADD-PBVYKCSPSA-N
MW413.61 g/mol
LogP5.11
Rot. Bonds7

About [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxy-5,5-dimethylhexyl]carbamic acid

[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxy-5,5-dimethylhexyl]carbamic acid (PubChem CID 66688737) has the molecular formula C21H36FNO4Si and a molecular weight of 413.61 g/mol. Its IUPAC name is [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxy-5,5-dimethylhexyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxy-5,5-dimethylhexyl]carbamic acid
PubChem CID66688737
Molecular FormulaC21H36FNO4Si
Molecular Weight413.61 g/mol
Exact Mass413.24
IUPAC Name[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxy-5,5-dimethylhexyl]carbamic acid
SMILESCC(C)(C)C(O)(C[C@@H](CNC(=O)O)O[Si](C)(C)C(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C21H36FNO4Si/c1-19(2,3)21(26,15-10-9-11-16(22)12-15)13-17(14-23-18(24)25)27-28(7,8)20(4,5)6/h9-12,17,23,26H,13-14H2,1-8H3,(H,24,25)/t17-,21?/m0/s1
InChIKeySISHTYSEGKOADD-PBVYKCSPSA-N
XLogP5.11
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxy-5,5-dimethylhexyl]carbamic acid?
The IUPAC name of [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxy-5,5-dimethylhexyl]carbamic acid (CID 66688737) is [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxy-5,5-dimethylhexyl]carbamic acid.
What is the SMILES notation for [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxy-5,5-dimethylhexyl]carbamic acid?
The canonical SMILES for [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxy-5,5-dimethylhexyl]carbamic acid is CC(C)(C)C(O)(C[C@@H](CNC(=O)O)O[Si](C)(C)C(C)(C)C)c1cccc(F)c1.
What is the InChIKey of [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxy-5,5-dimethylhexyl]carbamic acid?
The InChIKey is SISHTYSEGKOADD-PBVYKCSPSA-N. The full InChI is InChI=1S/C21H36FNO4Si/c1-19(2,3)21(26,15-10-9-11-16(22)12-15)13-17(14-23-18(24)25)27-28(7,8)20(4,5)6/h9-12,17,23,26H,13-14H2,1-8H3,(H,24,25)/t17-,21?/m0/s1.
What are the key properties of [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxy-5,5-dimethylhexyl]carbamic acid?
[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxy-5,5-dimethylhexyl]carbamic acid has a molecular weight of 413.61 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxy-5,5-dimethylhexyl]carbamic acid is sourced from PubChem (CID 66688737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).