[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid

C17H28FNO4Si — CID 66689062

IUPAC[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](CNC(=O)O)CC(O)c1cccc(F)c1
InChIInChI=1S/C17H28FNO4Si/c1-17(2,3)24(4,5)23-14(11-19-16(21)22)10-15(20)12-7-6-8-13(18)9-12/h6-9,14-15,19-20H,10-11H2,1-5H3,(H,21,22)/t14-,15?/m0/s1
InChIKeyXJUAZUXVGBNAFS-MLCCFXAWSA-N
MW357.50 g/mol
LogP3.91
Rot. Bonds7

About [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid

[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid (PubChem CID 66689062) has the molecular formula C17H28FNO4Si and a molecular weight of 357.50 g/mol. Its IUPAC name is [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid
PubChem CID66689062
Molecular FormulaC17H28FNO4Si
Molecular Weight357.50 g/mol
Exact Mass357.18
IUPAC Name[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](CNC(=O)O)CC(O)c1cccc(F)c1
InChIInChI=1S/C17H28FNO4Si/c1-17(2,3)24(4,5)23-14(11-19-16(21)22)10-15(20)12-7-6-8-13(18)9-12/h6-9,14-15,19-20H,10-11H2,1-5H3,(H,21,22)/t14-,15?/m0/s1
InChIKeyXJUAZUXVGBNAFS-MLCCFXAWSA-N
XLogP3.91
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.91
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-hydroxybutyl]carbamic acid?
The IUPAC name of [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid (CID 66689062) is [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid.
What is the SMILES notation for [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid?
The canonical SMILES for [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid is CC(C)(C)[Si](C)(C)O[C@H](CNC(=O)O)CC(O)c1cccc(F)c1.
What is the InChIKey of [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid?
The InChIKey is XJUAZUXVGBNAFS-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H28FNO4Si/c1-17(2,3)24(4,5)23-14(11-19-16(21)22)10-15(20)12-7-6-8-13(18)9-12/h6-9,14-15,19-20H,10-11H2,1-5H3,(H,21,22)/t14-,15?/m0/s1.
What are the key properties of [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid?
[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid has a molecular weight of 357.50 g/mol, XLogP of 3.91, 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-hydroxybutyl]carbamic acid is sourced from PubChem (CID 66689062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).