tert-butyl N-[1-(3-benzoyl-2-fluoro-4-hydroxyphenyl)propyl]carbamate

C21H24FNO4 — CID 123988278

IUPACtert-butyl N-[1-(3-benzoyl-2-fluoro-4-hydroxyphenyl)propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)c1ccc(O)c(C(=O)c2ccccc2)c1F
InChIInChI=1S/C21H24FNO4/c1-5-15(23-20(26)27-21(2,3)4)14-11-12-16(24)17(18(14)22)19(25)13-9-7-6-8-10-13/h6-12,15,24H,5H2,1-4H3,(H,23,26)
InChIKeyARVJWMZOPGVMIZ-UHFFFAOYSA-N
MW373.42 g/mol
LogP4.74
Rot. Bonds5

About tert-butyl N-[1-(3-benzoyl-2-fluoro-4-hydroxyphenyl)propyl]carbamate

tert-butyl N-[1-(3-benzoyl-2-fluoro-4-hydroxyphenyl)propyl]carbamate (PubChem CID 123988278) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is tert-butyl N-[1-(3-benzoyl-2-fluoro-4-hydroxyphenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-benzoyl-2-fluoro-4-hydroxyphenyl)propyl]carbamate
PubChem CID123988278
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Nametert-butyl N-[1-(3-benzoyl-2-fluoro-4-hydroxyphenyl)propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)c1ccc(O)c(C(=O)c2ccccc2)c1F
InChIInChI=1S/C21H24FNO4/c1-5-15(23-20(26)27-21(2,3)4)14-11-12-16(24)17(18(14)22)19(25)13-9-7-6-8-10-13/h6-12,15,24H,5H2,1-4H3,(H,23,26)
InChIKeyARVJWMZOPGVMIZ-UHFFFAOYSA-N
XLogP4.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-benzoyl-2-fluoro-4-hydroxyphenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-benzoyl-2-fluoro-4-hydroxyphenyl)propyl]carbamate (CID 123988278) is tert-butyl N-[1-(3-benzoyl-2-fluoro-4-hydroxyphenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-benzoyl-2-fluoro-4-hydroxyphenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-benzoyl-2-fluoro-4-hydroxyphenyl)propyl]carbamate is CCC(NC(=O)OC(C)(C)C)c1ccc(O)c(C(=O)c2ccccc2)c1F.
What is the InChIKey of tert-butyl N-[1-(3-benzoyl-2-fluoro-4-hydroxyphenyl)propyl]carbamate?
The InChIKey is ARVJWMZOPGVMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-5-15(23-20(26)27-21(2,3)4)14-11-12-16(24)17(18(14)22)19(25)13-9-7-6-8-10-13/h6-12,15,24H,5H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl N-[1-(3-benzoyl-2-fluoro-4-hydroxyphenyl)propyl]carbamate?
tert-butyl N-[1-(3-benzoyl-2-fluoro-4-hydroxyphenyl)propyl]carbamate has a molecular weight of 373.42 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-benzoyl-2-fluoro-4-hydroxyphenyl)propyl]carbamate is sourced from PubChem (CID 123988278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).