[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-5,5-dimethyl-4-oxohexan-2-yl]carbamic acid

C21H34FNO4Si — CID 67305135

IUPAC[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-5,5-dimethyl-4-oxohexan-2-yl]carbamic acid
SMILESCC(C)(C)C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1cccc(F)c1)NC(=O)O
InChIInChI=1S/C21H34FNO4Si/c1-20(2,3)18(24)17(27-28(7,8)21(4,5)6)16(23-19(25)26)13-14-10-9-11-15(22)12-14/h9-12,16-17,23H,13H2,1-8H3,(H,25,26)/t16-,17-/m0/s1
InChIKeyCZQYLLMSODFBDB-IRXDYDNUSA-N
MW411.59 g/mol
LogP5.01
Rot. Bonds7

About [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-5,5-dimethyl-4-oxohexan-2-yl]carbamic acid

[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-5,5-dimethyl-4-oxohexan-2-yl]carbamic acid (PubChem CID 67305135) has the molecular formula C21H34FNO4Si and a molecular weight of 411.59 g/mol. Its IUPAC name is [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-5,5-dimethyl-4-oxohexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-5,5-dimethyl-4-oxohexan-2-yl]carbamic acid
PubChem CID67305135
Molecular FormulaC21H34FNO4Si
Molecular Weight411.59 g/mol
Exact Mass411.22
IUPAC Name[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-5,5-dimethyl-4-oxohexan-2-yl]carbamic acid
SMILESCC(C)(C)C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1cccc(F)c1)NC(=O)O
InChIInChI=1S/C21H34FNO4Si/c1-20(2,3)18(24)17(27-28(7,8)21(4,5)6)16(23-19(25)26)13-14-10-9-11-15(22)12-14/h9-12,16-17,23H,13H2,1-8H3,(H,25,26)/t16-,17-/m0/s1
InChIKeyCZQYLLMSODFBDB-IRXDYDNUSA-N
XLogP5.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.01
H-Bond Donors ≤ 52
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,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-5,5-dimethyl-4-oxohexan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-5,5-dimethyl-4-oxohexan-2-yl]carbamic acid (CID 67305135) is [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-5,5-dimethyl-4-oxohexan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-5,5-dimethyl-4-oxohexan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-5,5-dimethyl-4-oxohexan-2-yl]carbamic acid is CC(C)(C)C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1cccc(F)c1)NC(=O)O.
What is the InChIKey of [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-5,5-dimethyl-4-oxohexan-2-yl]carbamic acid?
The InChIKey is CZQYLLMSODFBDB-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H34FNO4Si/c1-20(2,3)18(24)17(27-28(7,8)21(4,5)6)16(23-19(25)26)13-14-10-9-11-15(22)12-14/h9-12,16-17,23H,13H2,1-8H3,(H,25,26)/t16-,17-/m0/s1.
What are the key properties of [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-5,5-dimethyl-4-oxohexan-2-yl]carbamic acid?
[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-5,5-dimethyl-4-oxohexan-2-yl]carbamic acid has a molecular weight of 411.59 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-5,5-dimethyl-4-oxohexan-2-yl]carbamic acid is sourced from PubChem (CID 67305135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).