tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate

C14H17BrFNO3 — CID 66631756

IUPACtert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate
SMILESCC(=O)C(NC(=O)OC(C)(C)C)c1cc(Br)ccc1F
InChIInChI=1S/C14H17BrFNO3/c1-8(18)12(17-13(19)20-14(2,3)4)10-7-9(15)5-6-11(10)16/h5-7,12H,1-4H3,(H,17,19)
InChIKeyYEOVNMGXQUQLCY-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.74
Rot. Bonds3

About tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate

tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate (PubChem CID 66631756) has the molecular formula C14H17BrFNO3 and a molecular weight of 346.20 g/mol. Its IUPAC name is tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate
PubChem CID66631756
Molecular FormulaC14H17BrFNO3
Molecular Weight346.20 g/mol
Exact Mass345.04
IUPAC Nametert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate
SMILESCC(=O)C(NC(=O)OC(C)(C)C)c1cc(Br)ccc1F
InChIInChI=1S/C14H17BrFNO3/c1-8(18)12(17-13(19)20-14(2,3)4)10-7-9(15)5-6-11(10)16/h5-7,12H,1-4H3,(H,17,19)
InChIKeyYEOVNMGXQUQLCY-UHFFFAOYSA-N
XLogP3.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(5-bromo-2-fluorophenyl)-2-(ethenylamino)acetate
CID 174271612
tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate
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tert-butyl N-[N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]carbamate
CID 144651749
tert-butyl N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]butyl]carbamate
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tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
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tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
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tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
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methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 90119449
tert-butyl 2-(5-bromo-2-fluorophenyl)-2-methylsulfonyloxyacetate
CID 171826121
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
CID 162386642
tert-butyl N-[1-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 107250497
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methylamino]propan-2-yl]carbamate
CID 107247377

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate (CID 66631756) is tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate is CC(=O)C(NC(=O)OC(C)(C)C)c1cc(Br)ccc1F.
What is the InChIKey of tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate?
The InChIKey is YEOVNMGXQUQLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO3/c1-8(18)12(17-13(19)20-14(2,3)4)10-7-9(15)5-6-11(10)16/h5-7,12H,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate?
tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate has a molecular weight of 346.20 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate is sourced from PubChem (CID 66631756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).