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

C21H36FNO4Si — CID 67305339

IUPACtert-butyl-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-hydroxybutan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](Cc1cccc(F)c1)[C@@H](CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36FNO4Si/c1-20(2,3)23(19(25)26)17(13-15-10-9-11-16(22)12-15)18(14-24)27-28(7,8)21(4,5)6/h9-12,17-18,24H,13-14H2,1-8H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyAVPXFWDRNIJDOM-ZWKOTPCHSA-N
MW413.61 g/mol
LogP4.90
Rot. Bonds7

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

tert-butyl-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-hydroxybutan-2-yl]carbamic acid (PubChem CID 67305339) has the molecular formula C21H36FNO4Si and a molecular weight of 413.61 g/mol. Its IUPAC name is tert-butyl-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-hydroxybutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-hydroxybutan-2-yl]carbamic acid
PubChem CID67305339
Molecular FormulaC21H36FNO4Si
Molecular Weight413.61 g/mol
Exact Mass413.24
IUPAC Nametert-butyl-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-hydroxybutan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](Cc1cccc(F)c1)[C@@H](CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36FNO4Si/c1-20(2,3)23(19(25)26)17(13-15-10-9-11-16(22)12-15)18(14-24)27-28(7,8)21(4,5)6/h9-12,17-18,24H,13-14H2,1-8H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyAVPXFWDRNIJDOM-ZWKOTPCHSA-N
XLogP4.90
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 54.90
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 tert-butyl-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-hydroxybutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-hydroxybutan-2-yl]carbamic acid (CID 67305339) is tert-butyl-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-hydroxybutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-hydroxybutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-hydroxybutan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H](Cc1cccc(F)c1)[C@@H](CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-hydroxybutan-2-yl]carbamic acid?
The InChIKey is AVPXFWDRNIJDOM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H36FNO4Si/c1-20(2,3)23(19(25)26)17(13-15-10-9-11-16(22)12-15)18(14-24)27-28(7,8)21(4,5)6/h9-12,17-18,24H,13-14H2,1-8H3,(H,25,26)/t17-,18+/m0/s1.
What are the key properties of tert-butyl-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-hydroxybutan-2-yl]carbamic acid?
tert-butyl-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-hydroxybutan-2-yl]carbamic acid has a molecular weight of 413.61 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluorophenyl)-4-hydroxybutan-2-yl]carbamic acid is sourced from PubChem (CID 67305339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).