tert-butyl 3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)ethyl]amino]propanoate

C21H36FNO3Si — CID 167423634

IUPACtert-butyl 3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)ethyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCN[C@@H](CO[Si](C)(C)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C21H36FNO3Si/c1-20(2,3)26-19(24)13-14-23-18(16-9-11-17(22)12-10-16)15-25-27(7,8)21(4,5)6/h9-12,18,23H,13-15H2,1-8H3/t18-/m0/s1
InChIKeyJANPLZJRFOENKD-SFHVURJKSA-N
MW397.61 g/mol
LogP5.21
Rot. Bonds8

About tert-butyl 3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)ethyl]amino]propanoate

tert-butyl 3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)ethyl]amino]propanoate (PubChem CID 167423634) has the molecular formula C21H36FNO3Si and a molecular weight of 397.61 g/mol. Its IUPAC name is tert-butyl 3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)ethyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)ethyl]amino]propanoate
PubChem CID167423634
Molecular FormulaC21H36FNO3Si
Molecular Weight397.61 g/mol
Exact Mass397.24
IUPAC Nametert-butyl 3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)ethyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCN[C@@H](CO[Si](C)(C)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C21H36FNO3Si/c1-20(2,3)26-19(24)13-14-23-18(16-9-11-17(22)12-10-16)15-25-27(7,8)21(4,5)6/h9-12,18,23H,13-15H2,1-8H3/t18-/m0/s1
InChIKeyJANPLZJRFOENKD-SFHVURJKSA-N
XLogP5.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.61
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)ethyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)ethyl]amino]propanoate (CID 167423634) is tert-butyl 3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)ethyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)ethyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)ethyl]amino]propanoate is CC(C)(C)OC(=O)CCN[C@@H](CO[Si](C)(C)C(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)ethyl]amino]propanoate?
The InChIKey is JANPLZJRFOENKD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H36FNO3Si/c1-20(2,3)26-19(24)13-14-23-18(16-9-11-17(22)12-10-16)15-25-27(7,8)21(4,5)6/h9-12,18,23H,13-15H2,1-8H3/t18-/m0/s1.
What are the key properties of tert-butyl 3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)ethyl]amino]propanoate?
tert-butyl 3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)ethyl]amino]propanoate has a molecular weight of 397.61 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)ethyl]amino]propanoate is sourced from PubChem (CID 167423634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).