methyl 1-[2-(2-bromo-4-fluorophenyl)acetyl]piperidine-4-carboxylate

C15H17BrFNO3 — CID 170456776

IUPACmethyl 1-[2-(2-bromo-4-fluorophenyl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C15H17BrFNO3/c1-21-15(20)10-4-6-18(7-5-10)14(19)8-11-2-3-12(17)9-13(11)16/h2-3,9-10H,4-8H2,1H3
InChIKeyKRCFJVMYKKCIAO-UHFFFAOYSA-N
MW358.21 g/mol
LogP2.54
Rot. Bonds3

About methyl 1-[2-(2-bromo-4-fluorophenyl)acetyl]piperidine-4-carboxylate

methyl 1-[2-(2-bromo-4-fluorophenyl)acetyl]piperidine-4-carboxylate (PubChem CID 170456776) has the molecular formula C15H17BrFNO3 and a molecular weight of 358.21 g/mol. Its IUPAC name is methyl 1-[2-(2-bromo-4-fluorophenyl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-bromo-4-fluorophenyl)acetyl]piperidine-4-carboxylate
PubChem CID170456776
Molecular FormulaC15H17BrFNO3
Molecular Weight358.21 g/mol
Exact Mass357.04
IUPAC Namemethyl 1-[2-(2-bromo-4-fluorophenyl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C15H17BrFNO3/c1-21-15(20)10-4-6-18(7-5-10)14(19)8-11-2-3-12(17)9-13(11)16/h2-3,9-10H,4-8H2,1H3
InChIKeyKRCFJVMYKKCIAO-UHFFFAOYSA-N
XLogP2.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride
CID 170456758
methyl 1-[2-(4-fluoro-3-hydroxyphenyl)acetyl]piperidine-4-carboxylate
CID 170456736
2-(2-bromo-4-fluorophenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 170456761
2-(4-fluoro-2-methylphenyl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 91772484
2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 170456788
methyl 1-(4-fluoro-2-methylphenyl)piperidine-4-carboxylate
CID 143163523
ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate
CID 28834341
ethyl 1-[2-(3-fluorophenyl)acetyl]piperidine-4-carboxylate
CID 43404272
1-(4-bromopiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone
CID 80662068
1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 120512240
methyl 1-[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253375
methyl 1-[2-(2-methylphenyl)acetyl]pyrrolidine-3-carboxylate
CID 113226248

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-bromo-4-fluorophenyl)acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(2-bromo-4-fluorophenyl)acetyl]piperidine-4-carboxylate (CID 170456776) is methyl 1-[2-(2-bromo-4-fluorophenyl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-bromo-4-fluorophenyl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2-bromo-4-fluorophenyl)acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)Cc2ccc(F)cc2Br)CC1.
What is the InChIKey of methyl 1-[2-(2-bromo-4-fluorophenyl)acetyl]piperidine-4-carboxylate?
The InChIKey is KRCFJVMYKKCIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO3/c1-21-15(20)10-4-6-18(7-5-10)14(19)8-11-2-3-12(17)9-13(11)16/h2-3,9-10H,4-8H2,1H3.
What are the key properties of methyl 1-[2-(2-bromo-4-fluorophenyl)acetyl]piperidine-4-carboxylate?
methyl 1-[2-(2-bromo-4-fluorophenyl)acetyl]piperidine-4-carboxylate has a molecular weight of 358.21 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-bromo-4-fluorophenyl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 170456776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).