[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate

C16H18BrFN2O5 — CID 8525807

IUPAC[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
SMILESNC(=O)C1CCN(C(=O)COC(=O)COc2ccc(F)cc2Br)CC1
InChIInChI=1S/C16H18BrFN2O5/c17-12-7-11(18)1-2-13(12)24-9-15(22)25-8-14(21)20-5-3-10(4-6-20)16(19)23/h1-2,7,10H,3-6,8-9H2,(H2,19,23)
InChIKeyBFEBBXKHQDHRFL-UHFFFAOYSA-N
MW417.23 g/mol
LogP1.23
Rot. Bonds6

About [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate

[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate (PubChem CID 8525807) has the molecular formula C16H18BrFN2O5 and a molecular weight of 417.23 g/mol. Its IUPAC name is [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate.

Molecular Properties

Compound Name[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
PubChem CID8525807
Molecular FormulaC16H18BrFN2O5
Molecular Weight417.23 g/mol
Exact Mass416.04
IUPAC Name[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
SMILESNC(=O)C1CCN(C(=O)COC(=O)COc2ccc(F)cc2Br)CC1
InChIInChI=1S/C16H18BrFN2O5/c17-12-7-11(18)1-2-13(12)24-9-15(22)25-8-14(21)20-5-3-10(4-6-20)16(19)23/h1-2,7,10H,3-6,8-9H2,(H2,19,23)
InChIKeyBFEBBXKHQDHRFL-UHFFFAOYSA-N
XLogP1.23
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.23
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidine-4-carboxamide
CID 30504708
(3S)-1-[2-(2-bromo-4-fluorophenoxy)acetyl]piperidine-3-carboxamide
CID 9406362
N-benzyl-1-[2-(2-bromo-4-fluorophenoxy)acetyl]piperidine-4-carboxamide
CID 38063205
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-phenoxyacetate
CID 7980424
1-[2-(5-fluoro-2-nitrophenoxy)acetyl]piperidine-4-carboxamide
CID 8873562
2-(2-bromo-4-fluorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9081184
2-(2-bromo-4-fluorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119488313
propyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 78907900
2-(2-bromo-4-fluorophenoxy)-1-(2-methylpiperidin-1-yl)ethanone
CID 78767008
1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 43238325
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 30505162
1-[2-(2,5-difluorophenyl)acetyl]piperidine-4-carboxamide
CID 119138730

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate?
The IUPAC name of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate (CID 8525807) is [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate.
What is the SMILES notation for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate?
The canonical SMILES for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate is NC(=O)C1CCN(C(=O)COC(=O)COc2ccc(F)cc2Br)CC1.
What is the InChIKey of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate?
The InChIKey is BFEBBXKHQDHRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O5/c17-12-7-11(18)1-2-13(12)24-9-15(22)25-8-14(21)20-5-3-10(4-6-20)16(19)23/h1-2,7,10H,3-6,8-9H2,(H2,19,23).
What are the key properties of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate?
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate has a molecular weight of 417.23 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate is sourced from PubChem (CID 8525807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).