ethyl 1-[2-(5-bromo-2-fluorophenyl)ethylcarbamoyl]piperidine-4-carboxylate

C17H22BrFN2O3 — CID 48636711

IUPACethyl 1-[2-(5-bromo-2-fluorophenyl)ethylcarbamoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)NCCc2cc(Br)ccc2F)CC1
InChIInChI=1S/C17H22BrFN2O3/c1-2-24-16(22)12-6-9-21(10-7-12)17(23)20-8-5-13-11-14(18)3-4-15(13)19/h3-4,11-12H,2,5-10H2,1H3,(H,20,23)
InChIKeyFJAHVUOFLHZCFS-UHFFFAOYSA-N
MW401.28 g/mol
LogP3.12
Rot. Bonds5

About ethyl 1-[2-(5-bromo-2-fluorophenyl)ethylcarbamoyl]piperidine-4-carboxylate

ethyl 1-[2-(5-bromo-2-fluorophenyl)ethylcarbamoyl]piperidine-4-carboxylate (PubChem CID 48636711) has the molecular formula C17H22BrFN2O3 and a molecular weight of 401.28 g/mol. Its IUPAC name is ethyl 1-[2-(5-bromo-2-fluorophenyl)ethylcarbamoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(5-bromo-2-fluorophenyl)ethylcarbamoyl]piperidine-4-carboxylate
PubChem CID48636711
Molecular FormulaC17H22BrFN2O3
Molecular Weight401.28 g/mol
Exact Mass400.08
IUPAC Nameethyl 1-[2-(5-bromo-2-fluorophenyl)ethylcarbamoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)NCCc2cc(Br)ccc2F)CC1
InChIInChI=1S/C17H22BrFN2O3/c1-2-24-16(22)12-6-9-21(10-7-12)17(23)20-8-5-13-11-14(18)3-4-15(13)19/h3-4,11-12H,2,5-10H2,1H3,(H,20,23)
InChIKeyFJAHVUOFLHZCFS-UHFFFAOYSA-N
XLogP3.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[2-(2-bromophenyl)ethylcarbamoyl]piperidine-4-carboxylate
CID 48964132
ethyl 1-(5-bromo-2-fluorobenzoyl)piperidine-4-carboxylate
CID 28826033
ethyl N-[2-(5-bromo-2-fluorophenyl)ethyl]carbamate
CID 110792453
ethyl 1-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111977314
methyl 1-[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253399
ethyl 1-[2-(5-bromo-2-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 55339040
ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate
CID 78766115
ethyl 1-(pentylcarbamoyl)piperidine-4-carboxylate
CID 3860423
ethyl 4-[[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328522
ethyl 1-[(5-chloro-2-methylphenyl)carbamoyl]piperidine-4-carboxylate
CID 3754378
ethyl 4-[2-(2-fluorophenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 39709187
ethyl 1-[N-[2-(4-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157931

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(5-bromo-2-fluorophenyl)ethylcarbamoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(5-bromo-2-fluorophenyl)ethylcarbamoyl]piperidine-4-carboxylate (CID 48636711) is ethyl 1-[2-(5-bromo-2-fluorophenyl)ethylcarbamoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(5-bromo-2-fluorophenyl)ethylcarbamoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(5-bromo-2-fluorophenyl)ethylcarbamoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)NCCc2cc(Br)ccc2F)CC1.
What is the InChIKey of ethyl 1-[2-(5-bromo-2-fluorophenyl)ethylcarbamoyl]piperidine-4-carboxylate?
The InChIKey is FJAHVUOFLHZCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFN2O3/c1-2-24-16(22)12-6-9-21(10-7-12)17(23)20-8-5-13-11-14(18)3-4-15(13)19/h3-4,11-12H,2,5-10H2,1H3,(H,20,23).
What are the key properties of ethyl 1-[2-(5-bromo-2-fluorophenyl)ethylcarbamoyl]piperidine-4-carboxylate?
ethyl 1-[2-(5-bromo-2-fluorophenyl)ethylcarbamoyl]piperidine-4-carboxylate has a molecular weight of 401.28 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(5-bromo-2-fluorophenyl)ethylcarbamoyl]piperidine-4-carboxylate is sourced from PubChem (CID 48636711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).