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

C21H36FNO4Si — CID 66688736

IUPACtert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid
SMILESCC(C)(C)N(C[C@@H](CC(O)c1cccc(F)c1)O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C21H36FNO4Si/c1-20(2,3)23(19(25)26)14-17(27-28(7,8)21(4,5)6)13-18(24)15-10-9-11-16(22)12-15/h9-12,17-18,24H,13-14H2,1-8H3,(H,25,26)/t17-,18?/m1/s1
InChIKeyUTMBWRHJJHVPNS-QNSVNVJESA-N
MW413.61 g/mol
LogP5.42
Rot. Bonds7

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

tert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid (PubChem CID 66688736) has the molecular formula C21H36FNO4Si and a molecular weight of 413.61 g/mol. Its IUPAC name is tert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid
PubChem CID66688736
Molecular FormulaC21H36FNO4Si
Molecular Weight413.61 g/mol
Exact Mass413.24
IUPAC Nametert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid
SMILESCC(C)(C)N(C[C@@H](CC(O)c1cccc(F)c1)O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C21H36FNO4Si/c1-20(2,3)23(19(25)26)14-17(27-28(7,8)21(4,5)6)13-18(24)15-10-9-11-16(22)12-15/h9-12,17-18,24H,13-14H2,1-8H3,(H,25,26)/t17-,18?/m1/s1
InChIKeyUTMBWRHJJHVPNS-QNSVNVJESA-N
XLogP5.42
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 55.42
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-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid?
The IUPAC name of tert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid (CID 66688736) is tert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid?
The canonical SMILES for tert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid is CC(C)(C)N(C[C@@H](CC(O)c1cccc(F)c1)O[Si](C)(C)C(C)(C)C)C(=O)O.
What is the InChIKey of tert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid?
The InChIKey is UTMBWRHJJHVPNS-QNSVNVJESA-N. The full InChI is InChI=1S/C21H36FNO4Si/c1-20(2,3)23(19(25)26)14-17(27-28(7,8)21(4,5)6)13-18(24)15-10-9-11-16(22)12-15/h9-12,17-18,24H,13-14H2,1-8H3,(H,25,26)/t17-,18?/m1/s1.
What are the key properties of tert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid?
tert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid has a molecular weight of 413.61 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid is sourced from PubChem (CID 66688736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).