ethyl 4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]piperidine-1-carboxylate

C17H22BrFN2O4 — CID 55562209

IUPACethyl 4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(C)Oc2ccc(F)cc2Br)CC1
InChIInChI=1S/C17H22BrFN2O4/c1-3-24-17(23)21-8-6-13(7-9-21)20-16(22)11(2)25-15-5-4-12(19)10-14(15)18/h4-5,10-11,13H,3,6-9H2,1-2H3,(H,20,22)
InChIKeySDFIHZAACIAHLY-UHFFFAOYSA-N
MW417.28 g/mol
LogP3.09
Rot. Bonds5

About ethyl 4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]piperidine-1-carboxylate

ethyl 4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]piperidine-1-carboxylate (PubChem CID 55562209) has the molecular formula C17H22BrFN2O4 and a molecular weight of 417.28 g/mol. Its IUPAC name is ethyl 4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]piperidine-1-carboxylate
PubChem CID55562209
Molecular FormulaC17H22BrFN2O4
Molecular Weight417.28 g/mol
Exact Mass416.07
IUPAC Nameethyl 4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(C)Oc2ccc(F)cc2Br)CC1
InChIInChI=1S/C17H22BrFN2O4/c1-3-24-17(23)21-8-6-13(7-9-21)20-16(22)11(2)25-15-5-4-12(19)10-14(15)18/h4-5,10-11,13H,3,6-9H2,1-2H3,(H,20,22)
InChIKeySDFIHZAACIAHLY-UHFFFAOYSA-N
XLogP3.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromo-4-fluorophenoxy)-N-cyclopentylpropanamide
CID 43083012
ethyl 4-[2-(2-propan-2-ylphenoxy)propanoylamino]piperidine-1-carboxylate
CID 108560850
cis-(1S,3R)-3-[2-(2-bromo-4-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120675875
(2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 8728717
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2-bromo-4-fluorophenoxy)propanamide;hydrochloride
CID 119457092
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride
CID 119518608
2-(2-bromo-4-fluorophenoxy)-N-(2-methylcyclohexyl)propanamide
CID 42990445
ethyl 4-[2-(4-tert-butylphenoxy)propanoylamino]piperidine-1-carboxylate
CID 51177018
2-(2-bromo-4-fluorophenoxy)-N-(2-oxo-2-piperidin-1-ylethyl)propanamide
CID 47041388
(2S)-2-(2-chloro-4-fluorophenoxy)-N-(1-propylpiperidin-4-yl)propanamide
CID 27212161
2-(2-chloro-4-fluorophenoxy)-N-(1-propylpiperidin-4-yl)propanamide
CID 17250206
N-(1-amino-2-methylpropan-2-yl)-2-(2-bromo-4-fluorophenoxy)propanamide
CID 119522994

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]piperidine-1-carboxylate (CID 55562209) is ethyl 4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C(C)Oc2ccc(F)cc2Br)CC1.
What is the InChIKey of ethyl 4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]piperidine-1-carboxylate?
The InChIKey is SDFIHZAACIAHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFN2O4/c1-3-24-17(23)21-8-6-13(7-9-21)20-16(22)11(2)25-15-5-4-12(19)10-14(15)18/h4-5,10-11,13H,3,6-9H2,1-2H3,(H,20,22).
What are the key properties of ethyl 4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]piperidine-1-carboxylate?
ethyl 4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]piperidine-1-carboxylate has a molecular weight of 417.28 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-bromo-4-fluorophenoxy)propanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 55562209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).